Density functional studies of the dipole polarizabilities of substituted stilbene, azoarene and related push-pull molecules

International Journal of Molecular Sciences

Volumn 5, Issue 8-10, 2004, Pages 224-238

  Hinchliffe, Alan ^a   Nikolaidi, Beatrice ^a   Soscún Machado, Humberto J ^b  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b FACULTAD DE CIENCIAS VETERINARIAS   (Venezuela)

Author keywords

Ab initio; AM1; Azoarene; Dipole polarizability; Miller indices; Push pull mechanism; QSAR; Stilbene

Indexed keywords

AZOARENE; CARBON; HYDROGEN; NITROGEN; POLYCYCLIC AROMATIC HYDROCARBON; STILBENE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; MOLECULE; POLARIZATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY; RELIABILITY; SUBSTITUTION REACTION;

ACRONICTA LEPORINA;

EID: 12444275581     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i5050224     Document Type: Article

References (14)

1. Hinchliffe, A.; Munn, R. W. Molecular Electromagnetism; John Wiley and Sons, Ltd.: Chichester (U.K.) 1985.
2. Prasad, P.N.; Williams, D.J. Introduction to Nonlinear Optical Effects in Molecules and Polymers; Wiley: Chichester, 1991.
3. Marder, S.R.; Sohn, J.E.; Stucky, G.D. Materials for Nonlinear Optics: Chemical Perspectives, ACS Symposium Series 455; ACS: Washington, DC, 1991.
4. Albert, I.D.; Morley, J.O.; Pugh, D. J. Phys. Chem. 1995, 99, 8024.
5. Varanasi, P.R.; Jen, A.K-Y.; Chandrasekhar, J.; Namboothiri, I.N.N.; Rathna, A. J. Am. Chem. Soc. 1996, 118, 12443.
6. Jug, K.; Chiodo, S.; Janetzko, F. Chem. Phys. 2003, 287, 161.
7. Hinchliffe, A. Ab Initio Determination of Molecular Properties; Adam Hilger, Institute of Physics Publishing: Bristol (U.K.), 1987.
8. Pugh, D. In Specialist Periodical Reports; Chemical Modelling, Applications and Theory, Volumes 1, 2 and 3; Hinchliffe, A., Ed.; Royal Society of Chemistry: Cambridge (U.K.)
9. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Montgomery, Jr., J.A.; Vreven, T.; Kudin, K.N.; Burant, J.C.; Millam, J.M.; Iyengar, S.S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G.A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J.E.; Hratchian, H.P.; Cross, J.B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R.E.; Yazyev, O.; Austin, A.J.; Cammi, R.; Pomelli, C.; Ochterski, J.W.; Ayala, P.Y.; Morokuma, K.; Voth, G.A.; Salvador, P.; Dannenberg, J.J.; Zakrzewski, V.G.; Dapprich, S.; Daniels, A.D.; Strain, M.C.; Farkas, O.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Ortiz, J.V.; Cui, Q.; Baboul, A.G.; Clifford, S.; Cioslowski, J.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision A.1; Gaussian, Inc.: Pittsburgh, PA, 2003.
10. Loudon, G.M. Organic Chemistry, 4th Edition; Oxford University Press: Oxford (U.K.), 2002.
11. Vogel, A. I. J. Chem. Soc. 1948, 1833.
12. Denbigh, K.G. Trans. Farad. Soc. 1940, 36, 936.
13. Miller, K.J. J. Am. Chem. Soc. 1990, 112, 8533.
14. Miller, K. J.; Savchik, J. A. J. Am. Chem. Soc. 1979, 101, 7206.