AB-INITIO CALCULATION OF STEREOELECTRONIC PROPERTIES OF SYN-BLOCKED BITHIOPHENES AS A TOOL FOR THE INTERPRETATION OF CONDUCTIVITY DIFFERENCES IN DERIVED DOPED POLYMERS

Authors
MORO G SCALMANI G COSENTINO U PITEA D
Citation
G. Moro et al., AB-INITIO CALCULATION OF STEREOELECTRONIC PROPERTIES OF SYN-BLOCKED BITHIOPHENES AS A TOOL FOR THE INTERPRETATION OF CONDUCTIVITY DIFFERENCES IN DERIVED DOPED POLYMERS, Journal of molecular structure. Theochem, 366(1-2), 1996, pp. 43-53
Citations number
40
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
366
Issue
1-2
Year of publication
1996
Pages
43 - 53
Database
ISI
SICI code
0166-1280(1996)366:1-2<43:ACOSPO>2.0.ZU;2-D
Abstract
Detailed ab initio characterization of the stereoelectronic properties of syn-blocked bithiophenes can qualitatively contribute to the ratio nalization of the conductivity differences observed in the related dop ed polymers. In particular, the inter-ring torsional angle and the ele ctrostatic effects due to the presence of heteroatoms other than sulph ur can play important roles in intra- and inter-chain electric conduct ion.