GEOMETRIC AND ELECTRONIC-STRUCTURE OF DITHIAPYRANYLIDINE - EVOLUTION UPON OXIDATION

Authors
VIRUELAMARTIN P VIRUELAMARTIN R ORTI E
Citation
P. Viruelamartin et al., GEOMETRIC AND ELECTRONIC-STRUCTURE OF DITHIAPYRANYLIDINE - EVOLUTION UPON OXIDATION, Synthetic metals, 57(2-3), 1993, pp. 4572-4578
Citations number
30
Categorie Soggetti
Physics, Condensed Matter","Metallurgy & Mining
Journal title
Synthetic metals → ACNP
ISSN journal
03796779
Volume
57
Issue
2-3
Year of publication
1993
Pages
4572 - 4578
Database
ISI
SICI code
0379-6779(1993)57:2-3<4572:GAEOD->2.0.ZU;2-1
Abstract
We present a theoretical investigation of the modifications that succe ssive oxidation induces on the geometric and electronic structures of the pi-electron donor dithiapyranylidene. The lengthening of the doubl e bonds and the shortening of the single bonds calculated as the molec ular charge increases indicate a gain of aromaticity with oxidation. B oth the geometric and the electronic structure of dithiapyranylidene s how a clear evolution towards those of biphenyl as oxidation takes pla ce.