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2005 | 3 | 2 | 361-369
Tytuł artykułu

Density functional studies of the dipole polarizabilities of the linear polyacenes benzene through nonacene

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Języki publikacji
EN
Abstrakty
EN
We report Ab Initio studies of the electric dipole polarizability of the linear polyacene series benzene through nonacene. A number of Ab Initio studies were done at different levels of theory for benzene, with all remaining Ab Initio calculations being at the B3LYP/6-311G(2d, 1p)//B3LYP/6-311+G(2d, 1p) level of theory. We find that the NN tensor component shows a constant increment of 20 atomic units per ring. AM1 and QSAR-quality empirical calculations show poor absolute agreement with the Ab Initio results but given excellent statistical correlation coefficients with the Ab Initio values. This implies that the results of such cheaper calculations can be suitably scaled for predictive purposes.
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
3
Numer
2
Strony
361-369
Opis fizyczny
Daty
wydano
2005-06-01
online
2005-06-01
Twórcy
  • School of Chemistr, The University of Manchester, Sackville Street, M60 1QD, Manchester, UK
  • Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia, Grano de Oro Módulo No. 2, Maracaibo, Venezuela
Bibliografia
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  • [2] P.N. Prasad and D.J. Williams (Eds): Introduction to Nonlinear Optical Effects in Molecules and Polymers, Wiley, Chichester, 1991.
  • [3] S.R. Marder, J.E. Sohn and G.D. Stucky (Eds): Materials for Nonlinear Optics: Chemical Perspectives, ACS symposium Series 455, Washington, DC, 1991.
  • [4] A. Hinchliffe: Molecular Modelling for Beginners John Wiley & Sons Ltd, Chichester, 2003.
  • [5] E. Clar: Aromatische Kohlenwasserstoffe, Springer-Verlag, Berlin, 1952.
  • [6] D.P. Shelton, and J.E. Rice: “Measurement and Calculations of the Hyperpolarizabilities of Atoms and Small Molecules in the gas phase”, Chem. Rev., Vol. 94, (1994), pp. 3–29 and references therein. http://dx.doi.org/10.1021/cr00025a001[Crossref]
  • [7] R.L. Calvert and G.L.D. Ritchie: “Molecular Quadrupole Moment of Naphthalene”, J. Chem. Soc. Faraday Trans. II, Vol 76, (1980), pp. 1249–1253. http://dx.doi.org/10.1039/f29807601249[Crossref]
  • [8] M.F. Vuks: “Determination of Optical Anisotropy of aromatic Molecules from Double Refraction of Crystals”, Opt. Spectrosc. USSR, Vol. 20, (1966), pp. 361–365.
  • [9] C.L. Cheng, D.S.N. Murthy and G.L.D. Ritchie: “Molecular Polarizabilities from Cotton-Mouton Effect”, Aust. J. Chem., Vol. 25, (1972), pp. 1301–1320. http://dx.doi.org/10.1071/CH9721301[Crossref]
  • [10] H.G. Kuball and R. Gob: “Molar Kerr Constants. 3. Calculation of Anisotropy of Polarizability and Polarizabilities”, Z. Physik. Chemie-Frankfurt, Vol. 63, (1969), pp. 251–255.
  • [11] S. Millefiori and A. Alparone: “Ab Initio and density functional theory calculations of the dipole polarizabilities of ethane, benzene and naphthalene”, THEO CHEM-J. Mol. Struct., Vol. 422 (1998), pp. 179–190. http://dx.doi.org/10.1016/S0166-1280(97)00103-6[Crossref]
  • [12] Gaussian 03, Revision A.1, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Peterson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V., Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 2003.
  • [13] A.I. Vogel: “Physical Properties and Chemical Constitution Part 23”, J. Chem. Soc., (1948), pp. 1833–1855. [Crossref]
  • [14] K.G. Denbigh and B.C. Vickery: “The Polarizabilities of Bonds. 2 Bond Refractions in the Alkanes”, Trans. Farad. Soc., Vol. 45 (1940), pp. 61–81.
  • [15] K.J. Miller: “Additivity Methods in Molecular Polarizability”, J. Am. Chem. Soc., Vol. 112, (1990), pp. 8533–8542. http://dx.doi.org/10.1021/ja00179a044[Crossref]
  • [16] K.J. Miller and J.A. Savchik: “New Empirical Method to calculate Average Molecular Polarizabilities”, J. Am. Chem. Soc., Vol. 101, (1979), pp. 7206–7213. http://dx.doi.org/10.1021/ja00518a014[Crossref]
  • [17] G. Maroulis (Ed): “Computational aspects of electric polarizability calculations: Atoms, molecules and clusters”, J Comput Methods in Science and Engineering, Vol. 4, (2004), pp. 235.
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_BF02476002
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