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ISRN Physical Chemistry
Volume 2013 (2013), Article ID 251635, 5 pages
A Quantum Chemical Study on Structures and Electronic (Hyper)polarizabilities of 2,2′-Biselenophene Rotamers
Department of Chemistry, University of Catania, Viale A. Doria 6, 95125 Catania, Italy
Received 18 October 2013; Accepted 26 November 2013
Academic Editors: T. Kar, H. Reis, R. Spezia, P. O. Westlund, and X. Wu
Copyright © 2013 Andrea Alparone. 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.
- R. D. McCullough, “The chemistry of conducting polythiophenes,” Advanced Materials, vol. 10, no. 2, pp. 93–116, 1998.
- P. N. Prasad and D. J. Williams, Introduction to Nonlinear Optical Effects in Molecules and Polymers, Wiley, New York, NY, USA, 1991.
- J. Zyss, Molecular Nonlinear Optics: Materials, Physics and Devices, Academic Press, London, UK, 1994.
- A. Patra and M. Bendikov, “Polyselenophenes,” Journal of Materials Chemistry, vol. 20, no. 3, pp. 422–433, 2010.
- D. Bhattacharyya and K. K. Gleason, “Low band gap conformal polyselenophene thin films by oxidative chemical vapor deposition,” Journal of Materials Chemistry, vol. 22, no. 2, pp. 405–410, 2012.
- K. Kamada, M. Ueda, T. Sakaguchi, K. Ohta, and T. Fukumi, “Femtosecond optical Kerr study of heavy atom effects on the third-order optical nonlinearity of thiophene homologues: purely electronic contribution,” Chemical Physics Letters, vol. 263, no. 1-2, pp. 215–222, 1996.
- K. Kamada, M. Ueda, H. Nagao et al., “Molecular design for organic nonlinear optics: polarizability and hyperpolarizabilities of furan homologues investigated by ab initio molecular orbital method,” Journal of Physical Chemistry A, vol. 104, no. 20, pp. 4723–4734, 2000.
- S. Millefiori and A. Alparone, “(Hyper)polarizability of chalcogenophenes C4H4X (X = O, S, Se, Te) conventional ab initio and density functional theory study,” Journal of Molecular Structure: THEOCHEM, vol. 431, no. 1-2, pp. 59–78, 1998.
- S. Millefiori and A. Alparone, “Theoretical determination of the vibrational and electronic (hyper)polarizabilities of C4H4X (X = O, S, Se, Te) heterocycles,” Physical Chemistry Chemical Physics, vol. 2, no. 11, pp. 2495–2501, 2000.
- B. Jansik, B. Schimmelpfennig, P. Norman, P. Macak, H. Ågren, and K. Ohta, “Relativistic effects on linear and non-linear polarizabilities of the furan homologues,” Journal of Molecular Structure, vol. 633, no. 2-3, pp. 237–246, 2003.
- J. L. Brédas, G. B. Street, B. Thémans, and J. M. André, “Organic polymers based on aromatic rings (polyparaphenylene, polypyrrole, polythiophene): evolution of the electronic properties as a function of the torsion angle between adjacent rings,” Journal of Chemical Physics, vol. 83, no. 3, pp. 1323–1329, 1985.
- V. Hernandez, C. Castiglioni, M. Del Zoppo, and G. Zerbi, “Confinement potential and π-electron delocalization in polyconjugated organic materials,” Physical Review B, vol. 50, no. 14, pp. 9815–9823, 1994.
- S. Millefiori and A. Alparone, “Theoretical investigation of the structure and conformational behaviour of small selenophene oligomers,” Synthetic Metals, vol. 95, no. 3, pp. 217–224, 1998.
- G. Sánchez-Sanz, I. Alkorta, and J. Elguero, “A theoretical study of the conformation of 2,-bifuran, 2,-bithiophene, 2,-bitellurophene and mixed derivatives: chalcogen-chalcogen interactions or dipole-dipole effects?” Computational and Theoretical Chemistry, vol. 974, no. 1–3, pp. 37–42, 2011.
- G. J. M. Velders, J.-M. Gillet, P. J. Becker, and D. Feil, “Electron density analysis of nonlinear optical materials. An ab initio study of different conformations of benzene derivatives,” Journal of Physical Chemistry, vol. 95, no. 22, pp. 8601–8608, 1991.
- J. Lipiński and W. Bartkowiak, “Conformation and solvent dependence of the first and second molecular hyperpolarizabilities of charge-transfer chromophores. Quantum-chemical calculations,” Chemical Physics, vol. 245, no. 1-3, pp. 263–276, 1999.
- J. S. Salafsky, “Second-harmonic generation as a probe of conformational change in molecules,” Chemical Physics Letters, vol. 381, no. 5-6, pp. 705–709, 2003.
- A. Plaquet, B. Champagne, F. Castet et al., “Theoretical investigation of the dynamic first hyperpolarizability of DHA-VHF molecular switches,” New Journal of Chemistry, vol. 33, no. 6, pp. 349–356, 2009.
- Z.-M. Su, H.-L. Xu, Z.-R. Li, S. Muhammad, F. L. Gu, and K. Harigaya, “Knot-isomers of möbius cyclacene: how does the number of knots influence the structure and first hyperpolarizability,” Journal of Physical Chemistry C, vol. 113, no. 34, pp. 15380–15383, 2009.
- A. Alparone, “Comparative study of CCSD(T) and DFT methods: electronic (hyper)polarizabilities of glycine,” Chemical Physics Letters, vol. 514, no. 1–3, pp. 21–25, 2011.
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., GAUSSIAN 03, Revision E.01. Gaussian, J. A. Pople.
- C. Adamo and V. Barone, “Toward reliable density functional methods without adjustable parameters: the PBE0 model,” Journal of Chemical Physics, vol. 110, no. 13, pp. 6158–6170, 1999.
- K. Kamada, M. Ueda, H. Nagao et al., “Effect of heavy atom on the second hyperpolarizability of tetrahydrofuran homologs investigated by ab initio molecular orbital method,” International Journal Quantum Chemistry, vol. 70, pp. 737–743, 1998.
- H. Sekino and R. J. Bartlett, “Frequency dependent nonlinear optical properties of molecules,” Journal of Chemical Physics, vol. 85, no. 2, pp. 976–989, 1986.
- Z. Chen, C. S. Wannere, C. Corminboeuf, R. Puchta, and P. von Ragué Schleyer, “Nucleus-independent chemical shifts (NICS) as an aromaticity criterion,” Chemical Reviews, vol. 105, no. 10, pp. 3842–3888, 2005.
- N. S. Mills and K. B. Llagostera, “Summation of nucleus independent chemical shifts as a measure of aromaticity,” Journal of Organic Chemistry, vol. 72, no. 24, pp. 9163–9169, 2007.
- F. Fringuelli, G. Marino, and A. Taticchi, “Tellurophene and related compounds,” Advances in Heterocyclic Chemistry, vol. 21, pp. 119–173, 1977.
- G. R. Dennis, I. R. Gentle, G. L. D. Ritchie, and C. G. Andrieu, “Field-gradient-induced birefringence in dilute solutions of furan, thiophen and selenophen in cyclohexane,” Journal of the Chemical Society, Faraday Transactions 2, vol. 79, no. 4, pp. 539–545, 1983.