Solvent effects on electronic properties, geometries and internal rotation barriers of bithiophenes. An ab initio self-consistent reaction field theoretical study

Synthetic Metals

Volumn 76, Issue 1-3, 1996, Pages 221-224

  Hernandez V ^a   Lopez Navarrete J T ^a  

^a UNIVERSITY OF MÁLAGA   (Spain)

Author keywords

Bithiophene; Electronic properties; Internal rotation barriers; Solvent effects; Theoretical study

Indexed keywords

CONFORMATIONS; DERIVATIVES; EFFECTS; ELECTRONIC PROPERTIES; GEOMETRY; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; NUMERICAL METHODS; PERMITTIVITY; SOLVENTS;

BITHIOPHENE; HARTREE FOCK MOLECULAR ORBITAL CALCULATIONS; INTERNAL ROTATION BARRIERS; MOLECULAR CHARGE DISTRIBUTION; SELF CONSISTENT CONTINUUM APPROACH; SOLVENT EFFECTS;

SULFUR COMPOUNDS;

EID: 0029733167     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/0379-6779(95)03457-U     Document Type: Article

References (10)

1. Z.G. Xu, D. Fichou, G. Horowitz and F. Garnier, Adv. Mater., 3 (1991) 150.
2. H. Akimichi, K. Waragai, S. Hotta and H. Kano, Appl. Phys. Lett., 58 (1991) 1500.
3. J.G. Kirkwood, J. Chem. Phys., 2 (1934) 351.
4. L. Onsager, J. Am. Chem. Soc., 58 (1936) 1486.
5. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.I. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92, Revision C.4, Gaussian Inc., Pittsburgh, PA, 1992.
6. M.W. Wong, M.J. Fisch and K.B. Wiberg, J. Am. Chem. Soc., 113 (1991) 4776.
7. M.W. Wong, K.B. Wiberg and M.J. Fisch, J. Am. Chem. Soc., 114 (1992) 523.
8. M.W. Wong, K.B. Wiberg and M.J. Fisch, J. Am. Chem. Soc., 114 (1992) 1645.
9. M.W. Wong, K.B. Wiberg and M.J. Fisch, J. Chem. Phys., 95 (1991) 8991.
10. V. Hernandez and J.T. Lopez Navarrete, J. Chem. Phys., 101 (1994) 1369.