International Journal of Spectroscopy The latest articles from Hindawi Publishing Corporation © 2016 , Hindawi Publishing Corporation . All rights reserved. Quantum Chemical Calculations and Molecular Docking Studies of Some NSAID Drugs (Aceclofenac, Salicylic Acid, and Piroxicam) as 1PGE Inhibitors Thu, 29 Sep 2016 12:12:04 +0000 The molecular structure of the three compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) has been determined using Gaussian 03W program with B3LYP method using 6-311++G (d,p) basis set calculations. The molecular structures were fully optimized with atomic numbering scheme adopted in the study. To understand the mode of binding and molecular interaction, the docking studies of compounds Aceclofenac (I), Salicylic Acid (II), and Piroxicam (III) have been carried out with prostaglandin H2 synthase-1 (1PGE) as target using induced fit docking. The molecular docking results show that the interactions and energy for Aceclofenac, Salicylic Acid, and Piroxicam show the best results when docked with prostaglandin H2 synthase-1 (1PGE). The hydrogen bonding interactions of compound I (Aceclofenac) are prominent with Arginine moiety, those of compound II (Salicylic Acid) are prominent with Tyrosine and Serine moieties, and compound III (Piroxicam) shows such interaction with Tyrosine and Arginine moieties. These interactions of prostaglandin H2 synthase-1 (1PGE) with substrates are responsible for governing COX-1 inhibitor potency which in turn is a direct measure of the potency of the drug. S. Suresh, Sethu Gunasekaran, and Shanmugam Srinivasan Copyright © 2016 S. Suresh et al. All rights reserved. Determination of Alcohol Content in Alcoholic Beverages Using 45 MHz Benchtop NMR Spectrometer Wed, 17 Aug 2016 15:14:55 +0000 Alcohol or ethanol is considered the most widely used recreational drug worldwide, and its production, consumption, and sale are strictly regulated by laws. Alcohol content of alcoholic beverages (wine, beers, and spirits) is about 3–50% v/v. Analytical methods to determine the alcohol content must be reliable, precise, and accurate. In this study, the amount of ethanol in several alcoholic beverages was determined using a 45 MHz low-field benchtop NMR (nuclear magnetic resonance) spectrometer. Internal standard and standard addition analytical methods were utilized to quantify ethanol. For both methods, acetic acid or acetonitrile was used as internal standard to quantify alcohol content by using the peak area corresponding to the methyl peaks of ethanol, acetic acid, or acetonitrile. Results showed that internal standard method gave values of percent alcohol that are in close agreement with the indicated label as confirmed by running the samples in a 400 MHz high-field NMR spectrometer using acetic acid as internal standard. This study demonstrates the utility of a benchtop NMR spectrometer that can provide an alternative technique to analyze percent alcohol in alcoholic products. Meden F. Isaac-Lam Copyright © 2016 Meden F. Isaac-Lam. All rights reserved. Atomic Structure Calculations for Neutral Oxygen Wed, 25 May 2016 08:31:18 +0000 Energy levels and oscillator strengths for neutral oxygen have been calculated using the Cowan (CW), SUPERSTRUCTURE (SS), and AUTOSTRUCTURE (AS) atomic structure codes. The results obtained with these atomic codes have been compared with MCHF calculations and experimental values from the National Institute of Standards and Technology (NIST) database. Norah Alonizan, Rabia Qindeel, and Nabil Ben Nessib Copyright © 2016 Norah Alonizan et al. All rights reserved. Electron Density from Balmer Series Hydrogen Lines and Ionization Temperatures in Inductively Coupled Argon Plasma Supplied by Aerosol and Volatile Species Tue, 22 Mar 2016 11:48:32 +0000 Electron density and ionization temperatures were measured for inductively coupled argon plasma at atmospheric pressure. Different sample introduction systems were investigated. Samples containing Sn, Hg, Mg, and Fe and acidified with hydrochloric or acetic acids were introduced into plasma in the form of aerosol, gaseous mixture produced in the reaction of these solutions with NaBH4 and the mixture of the aerosol and chemically generated gases. The electron densities measured from Hα, Hβ, Hγ, and Hδ lines on the base of Stark broadening were compared. The study of the H Balmer series line profiles showed that the values from Hγ and Hδ were well consistent with those obtained from Hβ which was considered as a common standard line for spectroscopic measurement of electron density. The values varied from to  cm−3 and were the highest at loading mixture of chemically generated gases. The ionization temperatures of plasma, determined on the base of the Saha approach from ion-to-atom line intensity ratios, were lower for Sn and Hg (6500–7200 K) than those from Fe and Mg lines (7000–7800 K). The Sn II/Sn I and Hg II/Hg I, Fe II/Fe I, and Mg II/Mg I intensity ratios and the electron densities () were dependent on experimental conditions of plasma generation. Experimental and theoretically calculated ionization degrees were compared. Jolanta Borkowska-Burnecka, Wiesław Żyrnicki, Maja Wełna, and Piotr Jamróz Copyright © 2016 Jolanta Borkowska-Burnecka et al. All rights reserved. The Technological Enhancement of Normally Occurring Radioactive Materials in Red Mud due to the Production of Alumina Wed, 16 Mar 2016 08:35:17 +0000 This study investigates the level of technological enhancement of normally occurring radioactive materials (TENORM) in the red mud waste due to the production of alumina in Jamaica. Technological enhancements factors (TEF) were determined for the uranium, thorium, actinium series, their progenies, and the nonseries potassium-40 using gamma spectrometry. The study concluded that bauxite production technologically enhances the uranium progenies Th-234, Pb-214, Bi-214, and Pa-234 and the thorium-232 progenies Ac-228, Pb-212, and Bi-212 in red mud. The actinium series was technologically enhanced, but K-40 and the thorium daughter, Tl-208, were reduced. The spectrometric comparison of Tl-208 (at 510 keV) was unexpected since its other photopeaks at 583 keV, 934 keV, and 968 keV were markedly different. An explanation for this anomaly is discussed. An explanation regarding the process of accumulation and fractionation of organically derived phosphate deposits and potassium-feldspar is offered to explain the spectrometric differences between the alumina product and its waste material, red mud. Maurice O. Miller and Dionne A. Miller Copyright © 2016 Maurice O. Miller and Dionne A. Miller. All rights reserved. Synthesis and Light Induced Characteristics of Siloxane Substituted Azobenzene: An Application for Optical Storage Device Thu, 10 Mar 2016 09:19:39 +0000 The light induced behaviour of siloxane substituted azobenzene compounds in the presence of alkylene spacers is reported for the first time. Firstly, these photosensitive compounds were synthesized and elucidated the molecular structure by spectral analysis such as NMR, FTIR, and UV/Vis. Photoisomerization effect was evaluated in solution and also in nematic phase. The photosaturation occurred exactly at 29 seconds, whereas thermal back relaxation was observed ranging from 19.8 to 23.8 hours. Long duration of the thermal back relaxation is due to the presence of sterically hindered siloxane group substituted to the azobenzene molecules. Decrease in the duration of cis-trans isomerization was found when the number of alkylene spacers was increased. These siloxane based azobenzene derivatives are useful for the fabrication of optical storage device and molecular switches. A. R. Yuvaraj, Md. Lutfor Rahman, and Mashitah Mohd Yusoff Copyright © 2016 A. R. Yuvaraj et al. All rights reserved. Double Pulse LIBS of Titanium-Based PVD-Coatings with Submicron Resolution Sun, 06 Mar 2016 14:10:35 +0000 The possibility for double pulse LIBS in the process of a direct layer-by-layer analysis of the titanium-based PVD-coatings on polished flat blank samples of steel and silicon and also of the TiAlN/TiN-coating on a milling cutter is considered. A method is proposed to control thickness of the radiation evaporated layer by defocusing the laser beam with respect to the surface, making it possible to attain the depth resolution of 0.1 μm. The Ti and Ti-Zr-coatings produced using the ion-assisted condensation method and subjected to streams of the nitrogen plasma in a magnetic-plasma compressor are studied. K. Ermalitskaia and E. Voropay Copyright © 2016 K. Ermalitskaia and E. Voropay. All rights reserved. Chain Length and Thermal Sensitivity of the Infrared Spectra of a Homologous Series of Anhydrous Silver(I) n-Alkanoates Mon, 29 Feb 2016 06:45:56 +0000 The thermal and chain length sensitivity of the infrared spectra of some solid state anhydrous silver(I) salts (n-octanoate to n-eicosanoate, inclusive) are discussed. At ambient temperature, the tilted alkyl chains, anchored to the metal planes via chelating bidentate coordination to the silver ions, are crystallized in the fully extended all-trans conformation. Interestingly, though all compounds are crystallized in a monoclinic crystal system, their lateral chain packing, van der Waals effects, and hence vibrational features are chain length-dependent. This is a direct result of electrostatic effects of the COO group in addition to vibrational coupling between CH2, CH3, and COO modes, an effect which varies significantly with chain length. Variable temperature infrared measurements indicate significant irreversible changes in the metal-carboxyl coordination sphere, most likely due to bond fission. For long chain adducts (), thermally induced crystal system switching, monoclinic to triclinic, indicates greater thermal sensitivity of their alkyl chains. During heating, the regions of the hydrocarbon chains, furthest from the COO, become increasingly molten and mobile as the stepwise melt advances towards the solid COO moieties. This solid-liquid melting behaviour is responsible for mesophase formation in metal carboxylate systems. Peter N. Nelson Copyright © 2016 Peter N. Nelson. All rights reserved. Cathodoluminescence and Raman Spectromicroscopy of Forsterite in Tagish Lake Meteorite: Implications for Astromineralogy Mon, 22 Feb 2016 16:42:52 +0000 The Tagish Lake meteorite is CI/CM2 chondrite, which fell by a fireball event in January 2000. This study emphasizes the cathodoluminescence (CL) and Raman spectroscopical properties of the Tagish Lake meteorite in order to classify the meteoritic forsterite and its relation to the crystallization processes in a parent body. The CL-zoning of Tagish Lake meteorite records the thermal history of chondrules and terrestrial weathering. Only the unweathered olivine is forsterite, which is CL-active. The variation of luminescence in chondrules of Tagish Lake meteorite implies chemical inhomogeneity due to low-grade thermal metamorphism. The blue emission center in forsterite due to crystal lattice defect is proposed as being caused by rapid cooling during the primary crystallization and relatively low-temperature thermal metamorphism on the parent body of Tagish Lake meteorite. This is in a good agreement with the micro-Raman spectroscopical data. A combination of cathodoluminescence and micro-Raman spectroscopies shows some potentials in study of the asteroidal processes of parent bodies in solar system. Arnold Gucsik, Ildikó Gyollai, Hirotsugu Nishido, Kiyotaka Ninagawa, Matthew M. R. Izawa, Cornelia Jäger, Ulrich Ott, Irakli Simonia, Szaniszló Bérczi, and Masahiro Kayama Copyright © 2016 Arnold Gucsik et al. All rights reserved. Interaction of Small Zinc Complexes with Globular Proteins and Free Tryptophan Tue, 16 Feb 2016 11:33:23 +0000 A series of eight water soluble anionic, cationic, and neutral zinc(II) complexes were synthesized and characterized. The interaction of these complexes with bovine serum albumin (BSA), human serum albumin (HSA), lysozyme, and free tryptophan (Trp) was investigated using steady-state fluorescence spectroscopy. Static and dynamic fluorescence quenching analysis based on Stern-Volmer kinetics was conducted, and the decrease in fluorescence intensity of the Trp residue(s) can be ascribed predominantly to static quenching that occurs when the Zn complex binds to the protein and forms a nonfluorescent complex. The role played by the nature of the ligand, the metal, and complex charge in quenching Trp fluorescence was investigated. The binding association constants () ranged from 104 to 1010 M−1 and indicate that complexes with planar aromatic features have the strongest affinity for globular proteins and free Trp. Complexes with nonaromatic features failed to interact with these proteins at or in the vicinity of the Trp residues. These interactions were studied over a range of temperatures, and binding was found to weaken with the increase in temperature and was exothermic with a negative change in entropy. The thermodynamic parameters suggest that binding of Zn complexes to the proteins is a highly spontaneous and favorable process. Joann M. Butkus, Shelby O’Riley, Balwant S. Chohan, and Swarna Basu Copyright © 2016 Joann M. Butkus et al. All rights reserved. Understanding the Crystallinity Indices Behavior of Burned Bones and Teeth by ATR-IR and XRD in the Presence of Bioapatite Mixed with Other Phosphate and Carbonate Phases Sun, 24 Jan 2016 09:07:19 +0000 We have critically investigated the ATR-IR spectroscopy data behavior of burned human teeth as opposed to the generally observed behavior in human bones that were subjected to heat treatment, whether deliberate or accidental. It is shown that the deterioration of the crystallinity index (CI) behavior sometimes observed in bones subjected to high temperature appears to be of higher frequency in the case of bioapatite from teeth. This occurs because the formation of the β-tricalcium phosphate (β-TCP) phase, otherwise known as whitlockite, clearly ascertained by the X-ray diffraction (XRD) patterns collected on the same powdered specimens investigated by ATR-IR. These results point to the need of combining more than one physicochemical technique even if apparently well suitable, in order to verify whether the assumed conditions assessed by spectroscopy are fully maintained in the specimens after temperature and/or mechanical processing. Giampaolo Piga, David Gonçalves, T. J. U. Thompson, Antonio Brunetti, Assumpció Malgosa, and Stefano Enzo Copyright © 2016 Giampaolo Piga et al. All rights reserved. The Heteronuclear Multiple-Quantum Correlation Experiment: Perspective from Classical Vectors, Nonclassical Vectors, and Product Operators Wed, 06 Jan 2016 06:33:33 +0000 It is usually accepted that most 2D-NMR experiments cannot be approached using classical models. Instructors argue that Product Operators (PO) or density matrix formalisms are the only alternative to get insights into complex spin evolution for experiments involving Multiple-Quantum Coherence, such as the Heteronuclear Multiple-Quantum Correlation (HMQC) technique. Nevertheless, in recent years, several contributions have been published to provide vectorial descriptions for the HMQC taking PO formalism as the starting point. In this work we provide a graphical representation of the HMQC experiment, taking the basic elements of Bloch’s vector model as building blocks. This description bears an intuitive and comfortable understanding of spin evolution during the pulse sequence, for those who are novice in 2D-NMR. Finally, this classical vectorial depiction is tested against the PO formalism and nonclassical vectors, conveying the didactic advantage of shedding light on a single phenomenon from different perspectives. This comparative approach could be useful to introduce PO and nonclassical vectors for advanced upper-division undergraduate and graduate education. Karen de la Vega-Hernández and Manuel Antuch Copyright © 2016 Karen de la Vega-Hernández and Manuel Antuch. All rights reserved. External Quantum Efficiency Improvement with Luminescent Downshifting Layers: Experimental and Modelling Tue, 05 Jan 2016 14:14:22 +0000 Core-shell quantum dots CdSe/ZnS and lumogen yellow organic dye are characterized by their inclusion in luminescent downshifting (LDS) layers. Layers were deposited on top of crystalline silicon cell (c-Si), dye synthesized solar cell (DSSC), and cadmium telluride (CdTe) minimodules. External quantum efficiency measurements for the solar cell/LDS devices are discussed. Experimental results were compared with an optical model developed by Rothemund, 2014. H. Ahmed, S. J. McCormack, and J. Doran Copyright © 2016 H. Ahmed et al. All rights reserved. Analysis of Selected Properties of Fibreboard Panels Manufactured from Wood and Leather Using the Near Infrared Spectroscopy Thu, 31 Dec 2015 11:32:29 +0000 This paper deals with the characterization of the properties of wood fibres leather shavings composite board by using the near infrared spectroscopy (NIRS) and multivariate data analysis. In this study fibreboards were manufactured with different leather amounts by using spruce fibres, as well as vegetable and mineral tanned leather shavings (wet white and wet blue). The NIR spectroscopy was used to analyse the raw materials as well as the wood leather fibreboards. Moreover, the physical and mechanical features of the wood leather composite fibreboards were determined to characterize their properties for the further data analysis. The NIR spectra were analysed by univariate and multivariate methods using the Principal Component Analysis (PCA) and the Partial Least Squares Regression (PLSR) method. These results demonstrate the potential of FT-NIR spectroscopy to estimate the physical and mechanical properties (e.g., bending strength). This phenomenon provides a possibility for quality assurance systems by using the NIRS. Kerstin Wagner, Thomas Schnabel, Marius-Catalin Barbu, and Alexander Petutschnigg Copyright © 2015 Kerstin Wagner et al. All rights reserved. Stereochemical Investigations of Diastereomeric N-[2-(Aryl)-5-methyl-4-oxo-1,3-thiazolidine-3-yl]-pyridine-3-carboxamides by Nuclear Magnetic Resonance Spectroscopy (1D and 2D) Thu, 31 Dec 2015 11:28:54 +0000 Some new N-[2-(aryl)-5-methyl-4-oxo-1,3-thiazolidine-3-yl]-pyridine-3-carboxamides were synthesized and their structures were investigated by IR, NMR (1H, 13C, and 2D), and mass spectra. The presence of C-2 and C-5 stereogenic centers on the thiazolidinone ring resulted in diastereoisomeric pairs. The configurations of two stereogenic centers were assigned based upon 1H NMR analysis of coupling constants and 2D nuclear overhauser enhancement spectroscopy (NOESY) experiment. Resolution of the diastereoisomers was performed by high performance liquid chromatography (HPLC) using a chiral stationary phase. Öznur Demir-Ordu, Hale Demir-Dündar, and Sumru Ozkirimli Copyright © 2015 Öznur Demir-Ordu et al. All rights reserved. Using the Intramolecular Contribution to the Second Moment of NMR Line Shape to Detect Site Symmetry Breakdown in Molecular Crystals Sun, 20 Dec 2015 15:41:14 +0000 A new approach to simulating the intramolecular contribution to the anisotropic second moment of NMR spectral lines broadened by magnetic dipole-dipole interaction of nuclei is suggested. The extended angular jump model is used by approximating the local hindered molecular motion (HMM). The theoretical result allow describing the site symmetry distortion by new experimental parameters , the dynamic weights of irreducible representations of the HMM crystallographic point symmetry group. The application of the theory to describing the intraionic second moment of the proton NMR spectral line in monocrystalline ammonium chloride proves the tetragonal distorted tetrahedral site symmetry of ammonium ions. Ferid Bashirov and Nail Gaisin Copyright © 2015 Ferid Bashirov and Nail Gaisin. All rights reserved. Conformational Redistribution of Honey Components following Different Storage Conditions Thu, 17 Dec 2015 09:51:16 +0000 The present study aims at the investigation of the changes in water distribution among the organic components of selected honey samples following honey storage at different temperatures. Results, achieved by application of fast field cycling NMR relaxometry, revealed that the organic constituents were homogeneously distributed within the whole samples stored at room temperature. Conversely, after four months of refrigeration at 4°C, the organic systems were included in persistent clusters, as a consequence of the water release due to the larger stability of the intramolecular interactions over the intermolecular ones. The new conformational arrangements of the honey constituents entailed enhancement of honey moisture content. For this reason, it can be suggested that honey refrigeration prior to storage at room temperature may be detrimental for its long-term storage. In fact, higher risk of fermentation may occur once the sample is warmed after the first refrigeration step. Giulia Cimo’ and Pellegrino Conte Copyright © 2015 Giulia Cimo’ and Pellegrino Conte. All rights reserved. Behavior of Ethidium Bromide-Hoechst 33258-DNA and Ethidium Bromide-Methylene Blue-DNA Triple Systems by means of UV Melting Tue, 01 Dec 2015 09:57:59 +0000 The study of EtBr and H33258 interaction as well as EtBr and MB interaction with DNA has been carried out. It was revealed that, at joint interaction, the effect of two ligands on the change of melting thermodynamic parameters of EtBr-DNA-H33258 or EtBr-DNA-MB complexes is not an addition of separate interaction influences. It was shown that, at joint, binding of EtBr and MB with DNA competition occurs, while in the case of EtBr and H33258, the mutual strengthening of stabilizing effect of each of them on DNA double-stranded structure mainly takes place. Poghos O. Vardevanyan, Ara P. Antonyan, Marine A. Parsadanyan, Mariam A. Shahinyan, and Gayane A. Melkonyan Copyright © 2015 Poghos O. Vardevanyan et al. All rights reserved. EPR Spectroscopy of Different Sol Concentration Synthesized Nanocrystalline-ZnO Thin Films Sun, 22 Nov 2015 12:33:00 +0000 Nanocrystalline zinc oxide (nc-ZnO) thin films were grown on p-type silicon substrate through spin coating by sol-gel process using different sol concentrations (10 wt.%, 15 wt.%, and 25 wt.%). These films were characterized by high resolution nondestructive X-ray diffraction (XRD), scanning electron microscopy (SEM) with energy dispersive X-ray analysis (EDS) attachment, and electron paramagnetic resonance (EPR) techniques to understand variations in structural, morphological, and oxygen vacancy with respect to sol concentration. The film surface morphology changes from nanowall to nanorods on increasing sol concentration. EPR spectra revealed the systematic variation from ferromagnetic to paramagnetic nature in these nc-ZnO films. The broad EPR resonance signal arising from the strong dipolar-dipolar interactions among impurity defects present in nc-ZnO film deposited from 10 wt.% sol has been observed and a single strong narrow resonance signal pertaining to oxygen vacancies is obtained in 25 wt.% sol derived nc-ZnO film. The concentrations of impurity defects and oxygen vacancies are evaluated from EPR spectra, necessary for efficient optoelectronic devices development. Manju Arora, Rayees A. Zargar, and S. D. Khan Copyright © 2015 Manju Arora et al. All rights reserved. Raman Spectroscopy and Statistical Analysis of the Silicate Species and Group Connectivity in Cesium Silicate Glass Forming System Sun, 18 Oct 2015 06:28:44 +0000 The Raman spectra of %Cs2O-(100 − x)%SiO2 (, 22, 27, 33, and 37 mol%) glasses and melts were measured in the temperature range of 293 to 1553 K. The concentrations of the species were calculated as a function of the composition and temperature based on the deconvolution analysis of the spectra. It was found that a dynamic equilibrium among structural units in the melts with  mol% can be described by disproportionation reaction . The enthalpy of this reaction was found to be equal to 32 ± 6, 43 ± 8, 56 ± 10, and 52 ± 9 for , 27, 33, and 37 mol%, respectively. The nonideal entropy of mixing (Δ) depends on the melt temperature and increases almost linearly with increasing temperature. The , , and distributions with ranging from 0 to 55 mol% were modeled using experimental data for the concentrations of the units. Armenak Osipov, Leyla Osipova, and Rimma Zainullina Copyright © 2015 Armenak Osipov et al. All rights reserved. Secondary Metabolites of the Cuticular Abdominal Glands of Variegated Grasshopper (Zonocerus variegatus L.) Mon, 07 Sep 2015 13:48:17 +0000 Chemical compounds were extracted with petroleum ether from the cuticular abdominal glands of grasshopper (Zonocerus variegatus L.) and eleven compounds were characterised using Gas Chromatography/Mass Spectrometry (GC/MS) technique in combination with Fourier Transform-Infrared Spectroscopy (FT-IR). The compounds analysed were 2,7-dimethyloctane (3.21%), decane (5.33%), undecane (3.81%), tridecanoic acid methyl ester (4.76%), hexadecanoic acid (9.37%), 11-octadecenoic acid methyl ester (23.18%), pentadecanoic acid, 14-methyl-methyl ester (4.43%), (Z)-13-docosenoic acid (10.71%), dodecyl pentafluoropropionate (9.52%), 2-dodecyl-1,3-propanediol (6.38%), and 1,12-tridecadiene (19.30%). FT-IR analysis of the extract showed peaks at 1270.17 (C–O and C–F), 1641.48 (C=C), 2937.68 (C–H), and 3430.51 (O–H) cm−1 indicating the presence of ether, alkene, alkane, alcohol, carboxylic acid, and fluoric compounds. These compounds consisted of 32.37% ester, 31.65% hydrocarbons, 20.08% fatty acid, 9.52% halogenated ester, and 6.38% alcohol. The highest component was 11-octadecenoic acid methyl ester followed by 1,12-tridecadiene. Since behavioural bioassays were not carried out, the consideration of these compounds to be pheromone semiochemicals remains a hypothesis. O. U. Igwe and D. E. Udofia Copyright © 2015 O. U. Igwe and D. E. Udofia. All rights reserved. Application of ATR-FTIR Spectroscopy to Compare the Cell Materials of Wood Decay Fungi with Wood Mould Fungi Wed, 19 Aug 2015 12:30:18 +0000 Wood fungi create vast damage among standing trees and all types of wood materials. The objectives of this study are to (a) characterize the cell materials of two major wood decay fungi (Basidiomycota), namely, Trametes versicolor and Postia placenta, and (b) compare the cell materials of decay fungi with four wood mould fungi (Ascomycota), namely, Aureobasidium pullulans, Alternaria alternata, Cladosporium cladosporioides, and Ulocladium atrum. Fourier transform infrared (FTIR) spectroscopy is used to characterize the microbial cellular materials. The results showed that the IR bands for the fatty acid at ∼2900 cm−1 were different for the two-decay-fungi genre. Postia placenta shows more absorbance peaks at the fatty acid region. Band ratio indices for amide I and amide II from protein amino acids were higher for the mould fungi (Ascomycota) than the decay fungi (Basidiomycota). Similarly, the band ratio index calculated for the protein end methyl group was found to be higher for the mould fungi than the decay fungi. Mould fungi along with the decay fungi demonstrated a positive correlation () between amide I and amide II indices. The three-component multivariate, principal component analysis showed a strong correlation of amide and protein band indices. Barun Shankar Gupta, Bjørn Petter Jelle, and Tao Gao Copyright © 2015 Barun Shankar Gupta et al. All rights reserved. On the Molecular Modeling Analyses of Novel HIV-1 Protease Inhibitors Based on Modified Chitosan Dimer Thu, 19 Mar 2015 11:47:32 +0000 The molecular modeling studies include quantitative structure activity relationship, IR spectra, and docking calculations, occurring for novel inhibitors based on chitosan dimer which were tried as HIV protease. The inhibitors were investigated with molecular modeling calculations at different level of theories. Each compound has phenol with hydroxymethylcarbonyl (HMC) group which added to chitosan in positions 2, 3, 2′, or 3′. The geometry of studied compounds is optimized with semiempirical PM3 method. Quantitative structure activity relationship (QSAR) properties of the suggested compounds are calculated at the same level of theory. Depending on QSAR calculations, the compounds with positions 2 and 2′ are less hydrophilic. The position 2′ compound makes good docking interaction into HIV protease active site. Calculated IR spectra indicate that the interaction through hydrogen bonding through the hydrogen of OH at positions 3 and 3′ gives rise to two OH bands one for chitosan and the other for phenol and HMC group. While at position 3′ CH band starts to appear. Zarrag Al-Fifi, Noha A. Saleh, Hanan Elhaes, and Medhat Ibrahim Copyright © 2015 Zarrag Al-Fifi et al. All rights reserved. Design of Novel Metal Nanostructures for Broadband Solar Energy Conversion Tue, 03 Feb 2015 12:29:21 +0000 Solar power holds great potential as an alternative energy source, but current photovoltaic cells have much room for improvement in cost and efficiency. Our objective was to develop metal nanostructures whose surface plasmon resonance (SPR) spectra closely match the solar spectrum to enhance light absorption and scattering. We employed the finite-difference time-domain simulation method to evaluate the effect of varying key parameters. A novel nanostructure with SPR absorption matching a region of the solar spectrum (300 to 1500 nm) that contains 90% of solar energy was successfully designed. This structure consists of a large gold-silica core-shell structure with smaller gold nanoparticles and nanorods on its surface. Such complex nanostructures are promising for broad and tunable absorption spectra. In addition, we investigated the SPR of silver nanoparticle arrays, which can achieve scattering close to the solar spectrum. We demonstrated an improvement in efficiency of over 30% with optimal nanoparticle radius and periods of 75 nm and 325 nm, respectively. In combination, our studies enable high-efficiency, tunable, and cost-effective enhancement of both light absorption and scattering, which has potential applications in solar energy conversion as well as biomedical imaging. Kristine A. Zhang, David Ma, Ying-Chih Pu, and Yat Li Copyright © 2015 Kristine A. Zhang et al. All rights reserved. Effect of Moderate UVC Irradiation on Bovine Serum Albumin and Complex with Antimetabolite 5-Fluorouracil: Fluorescence Spectroscopic and Molecular Modelling Studies Sat, 31 Jan 2015 13:24:31 +0000 The interaction of antimetabolite 5-fluorouracil (5FU) with bovine serum albumin (BSA) under UVC (253.7 nm) irradiation was investigated in the present study using UV-Vis spectroscopy, steady state/time resolved fluorescence spectroscopic techniques. The stability of protein was found to be very strong when BSA gets bind to 5FU and moreover it is compared with the free BSA under UVC irradiation. From the fluorescence spectroscopic study, the stability of the complex was found to acquire 2-fold stronger than free protein. From the molecular modelling studies, we came to know the hydrogen bonds between BSA and antimetabolite 5FU are strong, up to 70.4 J/m2 under UVC irradiation. Shanmugavel Chinnathambi, Subramani Karthikeyan, Devadasan Velmurugan, Nobutaka Hanagata, Prakasarao Aruna, and Singaravelu Ganesan Copyright © 2015 Shanmugavel Chinnathambi et al. All rights reserved. Spectral Properties of Dyes with Interfragmental Charge Transfer: Solvatochromism and Solvatofluorochromism of 2-(3-Coumaroyl)-benzopyrylium Perchlorates Tue, 23 Dec 2014 00:10:03 +0000 The paper deals with the spectral properties of dyes with interfragmental charge transfer, in particular, derivatives of 2-(3-coumaroyl)benzopyrylium (CBP) perchlorates. The positions of long-wavelength absorption and emission bands, quantum yields, and lifetimes of fluorescence were measured, mostly in aprotic solvents. Regression analysis of the relationship between the spectral characteristics of CBP and the main solvent parameters (polarity, polarisability, nucleophilicity, and electrophilicity) was carried out. It was found that the characteristics of CBP depend mainly on two solvent parameters—polarity and/or nucleophilicity. An increase in these parameters results in a hypsochromic shift of absorption bands and a decrease of lifetimes and fluorescence intensity. The positions of the emission bands can demonstrate either hypsochromism or bathochromism, depending on the nature of the substituents. The solvatofluorochromic effects are not as strong as the solvatochromic ones. We believe that the spectral behaviour of CBP can be explained by cation depolarisation and by a decrease in the stability of nucleophilic complexes with solvent molecules that is associated with interfragmental charge transfer following excitation, relaxation, and radiative deactivation of the excited state. Edward V. Sanin, Alexander I. Novikov, and Alexander D. Roshal Copyright © 2014 Edward V. Sanin et al. All rights reserved. Graphical Conversion between Compliance and Modulus, Permittivity and Electric Modulus, and Impedance and Admittance Tue, 25 Nov 2014 14:46:26 +0000 Spectrometries probing relaxation and retardation phenomena, such as dielectric, mechanical, and impedance spectroscopies, often require the analyses with both susceptibilities spectra and its reciprocals (e.g., complex permittivity and electric modulus, mechanical compliance and mechanical modulus, and impedance and admittance). In the present paper, the geometric relation between and is derived and the procedure to convert into on a Cole-Cole diagram is proposed. This method helps us to relate them intuitively and yields clearer understanding on their interrelations. Moreover, it opens the new route for the geometric approach to derive many mathematical properties of spectra. The relation between peak position of spectrum and that of spectrum and the shape of spectra are discussed on the basis of this method. Masahiro Nakanishi Copyright © 2014 Masahiro Nakanishi. All rights reserved. Optical Path Length Calibration: A Standard Approach for Use in Absorption Cell-Based IR-Spectrometric Gas Analysis Thu, 17 Jul 2014 08:24:52 +0000 We employed a comparison method to determine the optical path length of gas cells which can be used in spectroscopic setup based on laser absorption spectroscopy or FTIR. The method is based on absorption spectroscopy itself. A reference gas cell, whose length is a priori known and desirably traceable to the international system of units (SI), and a gas mixture are used to calibrate the path length of a cell under test. By comparing spectra derived from pressure-dependent measurements on the two cells, the path length of the gas cell under test is determined. The method relies neither on the knowledge of the gas concentration nor on the line strength parameter of the probed transition which is very rarely traceable to the SI and of which the uncertainty is often relatively large. The method is flexible such that any infrared light source and infrared active molecule with isolated lines can be used. We elaborate on the method, substantiate the method by reporting results of this calibration procedure applied to multipass and single pass gas cells of lengths from 0.38 m to 21 m, and compare this to other methods. The relative combined uncertainty of the path length results determined using the comparison method was found to be in the ±0.4% range. Javis Anyangwe Nwaboh, Oliver Witzel, Andrea Pogány, Olav Werhahn, and Volker Ebert Copyright © 2014 Javis Anyangwe Nwaboh et al. All rights reserved. Uniform versus Nonuniform Scaling of Normal Modes Predicted by Ab Initio Calculations: A Test on 2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2yl) Acetamide Thu, 10 Jul 2014 11:44:12 +0000 A test on calculated vibrational modes of 2-(2,6-dichlorophenyl)-N-(1,3-thiazol-2yl) acetamide using ab initio density functional method has been performed. The calculated harmonic vibrational frequencies are scaled via two schemes, uniform, , and nonuniform, . Scaled vibrational modes are compared with experimental FTIR bands. A good correlation is shown between scaled frequencies with the correlation coefficient, . This clearly shows that both schemes efficiently reproduce observed spectrum. However, a close investigation of individual normal modes reveals that nonuniform scaling performs much better than uniform scaling especially in the high frequency region. Ambrish K. Srivastava, Anoop K. Pandey, Saurabh Pandey, Prakash S. Nayak, B. Narayana, B. K. Sarojini, and Neeraj Misra Copyright © 2014 Ambrish K. Srivastava et al. All rights reserved. Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method Wed, 09 Jul 2014 09:02:39 +0000 In the present work we have reported the optimized ground state geometry, harmonic vibrational frequencies, NMR chemical shifts, NBO analysis, and molecular electrostatic potential surface map of the title compound using DFT/B3LYP/6-311++G(2d, 2p) level of theory. We have compared our calculated results with the experimentally obtained values and found that both are in close agreement with each other. We have used the gauge-invariant atomic orbital (GIAO) approach to calculate the NMR (13C and 1H) chemical shifts using Gaussian 09 package. TD-DFT (time-dependent DFT) approach has been used to simulate the electronic spectra of the title compound in order to account for excited states. Other molecular properties such as HOMO-LUMO energies, NBO analysis, and PED distribution analysis have been studied and reported using DFT/B3LYP/6-311++G(2d, 2p) level of theory. Diwaker and Abhishek Kumar Gupta Copyright © 2014 Diwaker and Abhishek Kumar Gupta. All rights reserved.