ELECTRONIC-STRUCTURE AND ACIDO-BASIC PROPERTIES OF SOME PHENYLTHIOCINNAMAMIDE DERIVATIVES

Authors
CIUREANU M CERCASOV C HILLEBRAND M VOLANSCHI E POTLOG M STANCIU I
Citation
M. Ciureanu et al., ELECTRONIC-STRUCTURE AND ACIDO-BASIC PROPERTIES OF SOME PHENYLTHIOCINNAMAMIDE DERIVATIVES, Revue Roumaine de Chimie, 38(3), 1993, pp. 277-285
Citations number
7
Categorie Soggetti
Chemistry
Journal title
Revue Roumaine de Chimie → ACNP
ISSN journal
00353930
Volume
38
Issue
3
Year of publication
1993
Pages
277 - 285
Database
ISI
SICI code
0035-3930(1993)38:3<277:EAAPOS>2.0.ZU;2-K
Abstract
The electronic structure of some phenylthiocinnamamides is investigate d in the frame of the SCF-PPP-CI method. The influence of the molecule s geometry and of the ring substituent on the calculated transitions a nd charge distributions is outlined. A protonation equilibrium for the dimethylamino-derivative was evidenced and the pKa was determined for the electronic structure of both protonated and neutral molecules.