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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2005-10-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.shd.org.yu/HtDocs/SHD/vol70/No10/JSCS_V70_No10-07.pdf |