On the tautomerism of 1-phenyl-3-substituted-pyrazol-5-ones and their photoinduced products — experimental and theoretical UV spectral analysis |
| |
| Authors: | Atanas G Chapkanov Bojidarka B Koleva Michail G Arnaudov Ivan K Petkov |
| |
| Institution: | (1) Department of Chemistry, South-West University Neofit Rilski, 66 I. Mihailov str., 2700 Blagoevgrad, Bulgaria;(2) Faculty of Chemistry, University of Sofia St. Kliment Ohridski, 1 J. Boucher blvd., 1164 Sofia, Bulgaria |
| |
| Abstract: | A detailed experimental and theoretical UV-spectral analysis of the tautomeric forms of 3-methyl-1-phenyl pyrazol-5-one and
1,3-diphenyl pyrazol-5-one as well as of the UV-irradiated photoinduced products of the latter compound were carried out.
The experimental UV-spectra were compared with the theoretical ones obtained by CIS/6-31G**. Selected geometrical parameters
of the different tautomers were estimated by ab initio calculations using the RHF/6-31G** level of theory and basis set, which
have also been discussed with a view to the corresponding UV-results. |
| |
| Keywords: | pyrazol-5-ones tautomerism UV-spectra theoretical analysis photoisomerization |
| 本文献已被 SpringerLink 等数据库收录！ |
