- About this Journal
- Abstracting and Indexing
- Aims and Scope
- Article Processing Charges
- Articles in Press
- Author Guidelines
- Bibliographic Information
- Citations to this Journal
- Contact Information
- Editorial Board
- Editorial Workflow
- Free eTOC Alerts
- Publication Ethics
- Submit a Manuscript
- Table of Contents
ISRN Physical Chemistry
Volume 2012 (2012), Article ID 570394, 12 pages
Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex
Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, West Bengal, Kharagpur 721302, India
Received 30 August 2012; Accepted 18 September 2012
Academic Editors: J. G. Han, T. Kar, and A. Vergara
Copyright © 2012 Snehanshu Pal and T. K. Kundu. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
- P. Schuster and P. Wolschann, “Hydrogen bonding: from small clusters to biopolymers,” Monatshefte fur Chemie, vol. 130, no. 8, pp. 947–960, 1999.
- G. A. Jeffrey, An Introduction to Hydrogen Bonding, Oxford University Press, New York, NY, USA, 1997.
- A. Demirbas, Methane Gas Hydrate, Springer, London, UK, 2010.
- T. S. Collett, “Energy resource potential of natural gas hydrates,” AAPG Bulletin, vol. 86, no. 11, pp. 1971–1992, 2002.
- P. Englezos, “Clathrate hydrates,” Industrial and Engineering Chemistry Research, vol. 32, no. 7, pp. 1251–1274, 1993.
- E. G. Hammerscht, “Formation of gas hydrates in natural gas transmission lines,” Industrial & Engineering Chemistry Research, vol. 26, no. 8, pp. 851–855, 1984.
- J. K. Fink, Petroleum Engineer’s Guide to Oil Field Chemicals and Fluids, Elsevier, Oxford, UK, 2012.
- A. Wehner, R. Miller, G. Fenyvesi, J. W. DeSalvo, and M. Joerger, “Heat transfer compositions comprising renewable-based biodegradable 1, 3-propanediol,” US patent 2007/0200088 A1, 2007.
- V. May and O. Kühn, Charge and Energy Transfer Dynamics in Molecular Systems, Wiley-VCH, Weinheim, Germany, 2005.
- S. J. Grabowski, T. L. Robinson, and J. Leszczynski, “Strong dihydrogen bonds—Ab initio and atoms in molecules study,” Chemical Physics Letters, vol. 386, no. 1–3, pp. 44–48, 2004.
- S. Wojtulewski and S. J. Grabowski, “DFT and AIM studies on two-ring resonance assisted hydrogen bonds,” Journal of Molecular Structure, vol. 621, no. 3, pp. 285–291, 2003.
- S. Pal and T. K. Kundu, “Dodecahedron methane hydrate cage structure—an Ab initio study,” Journal of Petroleum Engineering and Technology, vol. 2, pp. 22–35, 2012.
- D. Peeters, “Hydrogen bonds in small water clusters: a theoretical point of view,” Journal of Molecular Liquids, vol. 67, pp. 49–61, 1995.
- X. M. Zhou, Z. Y. Zhou, H. Fu, Y. Shi, and H. Zhang, “Density functional complete study of hydrogen bonding between the dichlorine monoxide and the hydroxyl radical (Cl2O·HO),” Journal of Molecular Structure, vol. 714, no. 1, pp. 7–12, 2005.
- P. K. Sahu, A. Chaudhari, and S. L. Lee, “Theoretical investigation for the hydrogen bond interaction in THF-water complex,” Chemical Physics Letters, vol. 386, no. 4–6, pp. 351–355, 2004.
- P. K. Sahu and S. L. Lee, “Hydrogen-bond interaction in 1:1 complexes of tetrahydrofuran with water, hydrogen fluoride, and ammonia: a theoretical study,” Journal of Chemical Physics, vol. 123, no. 4, Article ID 044308, 9 pages, 2005.
- A. Mandal, M. Prakash, R. M. Kumar, R. Parthasarathi, and V. Subramanian, “Ab Initio and DFT studies on methanol-water clusters,” Journal of Physical Chemistry A, vol. 114, no. 6, pp. 2250–2258, 2010.
- J. E. Del Bene, “An ab initio study of the structures and enthalpies of the hydrogen-bonded complexes of the acids H2O, H2S, HCN, and HCl with the anions OH-, SH-, CN-, and Cl-,” Structural Chemistry, vol. 1, no. 1, pp. 19–27, 1990.
- I. Alkorta, F. Blanco, P. M. Deyà et al., “Cooperativity in multiple unusual weak bonds,” Theoretical Chemistry Accounts, vol. 126, no. 1, pp. 1–14, 2010.
- I. Mata, E. Molins, I. Alkorta, and E. Espinosa, “Topological properties of the electrostatic potential in weak and moderate N⋯H hydrogen bonds,” Journal of Physical Chemistry A, vol. 111, no. 28, pp. 6425–6433, 2007.
- J. B. Levy, N. H. Martin, I. Hargittai, and M. Hargittai, “Intra- and intermolecular hydrogen bonding in 2-phosphinylphenol: a quantum chemical study,” Journal of Physical Chemistry A, vol. 102, no. 1, pp. 274–279, 1998.
- O. V. Shishkin, I. S. Konovalova, L. Gorb, and J. Leszczynski, “Novel type of mixed O-H⋯N/O-H⋯π hydrogen bonds: monohydrate of pyridine,” Structural Chemistry, vol. 20, no. 1, pp. 37–41, 2009.
- V. Horváth, A. Kovács, and I. Hargittai, “Structural aspects of donor-acceptor interactions,” Journal of Physical Chemistry A, vol. 107, no. 8, pp. 1197–1202, 2003.
- C. C. J. Roothaan, “New developments in molecular orbital theory,” Reviews of Modern Physics, vol. 23, no. 2, pp. 69–89, 1951.
- M. Head-Gordon, J. A. Pople, and M. J. Frisch, “MP2 energy evaluation by direct methods,” Chemical Physics Letters, vol. 153, no. 6, pp. 503–506, 1988.
- P. Hohenberg and W. Kohn, “Inhomogeneous electron gas,” Physical Review, vol. 136, no. 3, pp. B864–B871, 1964.
- W. Kohn and L. J. Sham, “Self-consistent equations including exchange and correlation effects,” Physical Review, vol. 140, no. 4, pp. A1133–A1138, 1965.
- S. Grimme, “Accurate description of van der Waals complexes by density functional theory including empirical corrections,” Journal of Computational Chemistry, vol. 25, no. 12, pp. 1463–1473, 2004.
- A. D. Becke, “Density-functional exchange-energy approximation with correct asymptotic behavior,” Physical Review A, vol. 38, no. 6, pp. 3098–3100, 1988.
- C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Physical Review B, vol. 37, no. 2, pp. 785–789, 1988.
- J. D. Chai and M. Head-Gordon, “Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections,” Physical Chemistry Chemical Physics, vol. 10, no. 44, pp. 6615–6620, 2008.
- Y. Zhao and D. G. Truhlar, “The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals,” Theoretical Chemistry Accounts, vol. 120, no. 1–3, pp. 215–241, 2008.
- P. C. Hariharan and J. A. Pople, “The influence of polarization functions on molecular orbital hydrogenation energies,” Theoretica Chimica Acta, vol. 28, no. 3, pp. 213–222, 1973.
- J. Chandrasekhar, J. G. Andrade, and P. Von Ragué Schleyer, “Efficient and accurate calculation of anion proton affinities,” Journal of the American Chemical Society, vol. 103, no. 18, pp. 5609–5612, 1981.
- M. S. Gordon and J. H. Jensen, “Understanding the hydrogen bond using quantum chemistry,” Accounts of Chemical Research, vol. 29, no. 11, pp. 536–543, 1996.
- S. F. Boys and F. Bernardi, “The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors,” Molecular Physics, vol. 19, no. 4, pp. 553–566, 1970.
- F. Weinhold and C. R. Landis, “Natural bond orbitals and extensions of localized bonding concepts,” Chemistry Education Research and Practice, vol. 2, pp. 91–104, 2001.
- E. D. Gledening, A. E. Reed, J. A. Carpenter, and F. Weinhold, NBO. version 3.1.
- A. E. Reed, L. A. Curtiss, and F. Weinhold, “Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint,” Chemical Reviews, vol. 88, no. 6, pp. 899–926, 1988.
- A. Y. Li, “Chemical origin of blue- and red shifted hydrogen bonds: intra-molecular hyper-conjugation and its coupling with intermolecular hyper-conjugation,” Journal of Chemical Physics, vol. 126, pp. 154102–154111, 2007.
- R. F. W. Bader, “Atoms in molecules,” Accounts of Chemical Research, vol. 18, pp. 9–15, 1985.
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., “Gaussian 09, Revision (B.01),” Gaussian Inc., Wallingford CT, 2010.
- I. M. Alecu, J. Zheng, Y. Zhao, and D. G. Truhlar, “Computational thermochemistry: scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries,” Journal of Chemical Theory and Computation, vol. 6, no. 9, pp. 2872–2887, 2010.
- B. Civalleri, C. M. Zicovich-Wilson, L. Valenzano, and P. Ugliengo, “B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals,” CrystEngComm, vol. 10, no. 4, pp. 405–410, 2008.
- A. E. Lutskii and N. I. Gorokhova, “Intramolecular hydrogen bonds and molecular dipole moments,” Theoretical and Experimental Chemistry, vol. 4, no. 6, pp. 532–534, 1971.
- H. Umeyama and K. Morokuma, “Origin of alkyl substituent effect in the proton affinity of amines, alcohols, and ethers,” Journal of the American Chemical Society, vol. 98, no. 15, pp. 4400–4404, 1976.
- H. Umeyama and K. Morokuma, “The origin of hydrogen bonding. An energy decomposition study,” Journal of the American Chemical Society, vol. 99, no. 5, pp. 1316–1332, 1977.
- A. Van der Vaart and K. M. Merz Jr., “Charge transfer in small hydrogen bonded clusters,” Journal of Chemical Physics, vol. 116, no. 17, pp. 7380–7388, 2002.
- S. J. Grabowski, Hydrogen Bonding-New Insights, Springer, Dordrecht, The Netherlands, 2006.