Singlet excitation energies of end-substituted phenylene vinylene oligomers

Journal of Molecular Structure: THEOCHEM

Volumn 634, Issue 1-3, 2003, Pages 243-252

  Lagowski, Jolanta B ^a  

^a MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

Author keywords

Ab initio; End substituted; Excitation energies; Oligomers; Phenylene vinylene

Indexed keywords

OLIGO(PHENYLENE VINYLENE); OLIGOMER; PHENYL GROUP; UNCLASSIFIED DRUG; VINYL DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; ENERGY; GAS; STRUCTURE ANALYSIS; SUBSTITUTION REACTION; TECHNIQUE;

EID: 0041876324     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00374-9     Document Type: Article

References (12)

1. T.A. Skotheim, R.L. Elsenbaumer, J.R. Reynolds (Eds.), Handbook of Conducting Polymers, second ed., Marcel Dekker, Inc, New York, 1998.
2. Y. Tao, A. Donat-Bouillud, M. D'Iorio, J. Lam, T.C. Gorjanc, C. Py, M. Shing, Wong, Syn. Met. 111-112 (2000) 417-420.
3. M. Shing Wong, Z. Hui Li, M. Fai Shek, K. Hau Chow, Y. Tao, M. D'Iorio, J. Mater. Chem. 10 (2000) 1805-1810.
4. J.B. Lagowski, J. Mol. Struct. (THEOCHEM) 100 (2002) 100.
5. R.A.J. Janssen, in: N.S. Sariciftci (Ed.), Primary Photoexcitation in Conjugated Polymers: Molecular Exciton versus Semiconductor Band Model, World Scientific Publishing Co Pte Ltd, River Edge, NJ, 1997, pp. 524, Chapter 18.
6. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G. A. Peterson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Gaussian Inc., Pittsburgh, PA, 1995.
7. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C.Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Ciolowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle J.A. Pople, GAUSSIAN 98, Gaussian Inc., Pittsburgh, PA, 1998.
8. A. Szabo, N.S. Ostlund, Modem Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Macmillan, New York, 1982.
9. R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
10. J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, second ed., Gaussian Inc, Pittsburgh, 1993, pp. 118, Chapter 6.
11. W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
12. GAUSSVIEW 1.0, Gaussian Inc., Pittsburgh, PA, 1997.