✦ LIBER ✦

On the tautomerism of 1-phenyl-3-substituted-pyrazol-5-ones and their photoinduced products — experimental and theoretical UV spectral analysis

✍ Scribed by Atanas G. Chapkanov; Bojidarka B. Koleva; Michail G. Arnaudov; Ivan K. Petkov

Book ID: 111491140
Publisher: Versita
Year: 2008
Tongue: English
Weight: 369 KB
Volume: 62
Category: Article
ISSN: 0366-6352
DOI: 10.2478/s11696-008-0026-y

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✦ Synopsis

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.

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