Density functional theory investigation of substituent effects on building blocks of conducting polymers

Synthetic Metals

Volumn 101, Issue 1, 1999, Pages 482-483

  Salzner, U ^a  

^a BILKENT UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ELECTRONIC DENSITY OF STATES; ENERGY GAP; POLYPYRROLES; PROBABILITY DENSITY FUNCTION; SEMICONDUCTOR QUANTUM WELLS; SUBSTITUTION REACTIONS; AROMATIC POLYMERS; CARRIER CONCENTRATION; DIMERS; SULFUR COMPOUNDS;

NATURAL BOND ORBITAL METHOD; POLYTHIOPHENE; SUBSTITUENT EFFECTS; SUBSTITUTED HETEROCYCLIC DIMERS;

ORGANIC POLYMERS; SEMICONDUCTING POLYMERS;

NATURAL BOND ORBITAL METHOD (NBO); POLYTHIOPHENES;

EID: 0032590775     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0379-6779(98)01240-5     Document Type: Article

References (6)

1. J.-L. Brédas, In T. A. Skotheim, (ed.), Handbook of Conducting Polymers, Dekker: NY, 1986, pp 859-913.
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3. M. J. Frisch, Æ. Frisch, J. B. Foresman, Gaussian 94 User's Reference, Gaussian, Inc.: Pittsburgh, 1994-1995.
4. U. Salzner, J. B. Lagowski, P. G. Pickup, R. A. Poirier, J. Comput. Chem. (1997) 18, 1943.
5. NBO Version 3.1, E. D. Glending, A. E. Reed, J. E. Carpenter, F. Weinhold.
6. A. K.Bakhshi, Y. Yamaguchi, H. Ago, T. Yamabe, Synth. Met. (1996) 79, 115.