Acidity of HOCH, HSCN, HNCO, HNCS: a treatment from the viewpoint of ab initio approach

Acidity of HOCH, HSCN, HNCO, HNCS: a treatment from the viewpoint of ab initio approach

The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions [OCN]-, [SCN]- have been investigated ab initio at the RHF/6-31G(d), RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels. The thermodynamic stability of the HNCO and HNCS molecule...

Full description

Bibliographic Details
Main Authors: ALEXEI N. PANKRATOV, SERGEI S. KHMELEV
Format: Article
Language:English
Published: Serbian Chemical Society 2005-10-01
Series:Journal of the Serbian Chemical Society
Subjects:
hydrogen oxonitridocarbonate (IV) and sulphidonitridocarbonate (IV)
acidity
theory – experiment correlation
ab initio quantum chemical consideration
QSAR
Online Access:http://www.shd.org.yu/HtDocs/SHD/vol70/No10/JSCS_V70_No10-07.pdf

Internet

http://www.shd.org.yu/HtDocs/SHD/vol70/No10/JSCS_V70_No10-07.pdf

Similar Items