Quantum-chemical Study of the Structure and Reactivity of Pyrazol-5-ones and Their Thio and Seleno Analogs. III. Semiempirical Calculations of the Structure and Acid-Base Properties of 1-Methyl-4H-pyrazol-5-one, -thione, and -selenone

dc.contributor.author	Chmutova G.
dc.contributor.author	Kurbangalieva A.
dc.contributor.author	Kuznetsova L.
dc.contributor.author	Movchan A.
dc.date.accessioned	2018-09-17T21:21:42Z
dc.date.available	2018-09-17T21:21:42Z
dc.date.issued	1997
dc.identifier.issn	1070-3632
dc.identifier.uri	https://dspace.kpfu.ru/xmlui/handle/net/134888
dc.description.abstract	Tautomerism and acid-base properties of 1-methyl-4H-pyrazol-5-one and its thio and seleno analogs were studied by the semiempirical quantum-chemical methods MNDO, AM1, and PM3. The CH form prevails in pyrazolone, whereas the EH forms (E = S, Se) prevail in heteroanalogs. The calculations predict an increase in the gas-phase acidity in the series O < S < Se. The gas-phase basicity of these compounds does not change in such a regular manner.
dc.relation.ispartofseries	Russian Journal of General Chemistry
dc.title	Quantum-chemical Study of the Structure and Reactivity of Pyrazol-5-ones and Their Thio and Seleno Analogs. III. Semiempirical Calculations of the Structure and Acid-Base Properties of 1-Methyl-4H-pyrazol-5-one, -thione, and -selenone
dc.type	Article
dc.relation.ispartofseries-issue	8
dc.relation.ispartofseries-volume	67
dc.collection	Публикации сотрудников КФУ
dc.relation.startpage	1285
dc.source.id	SCOPUS10703632-1997-67-8-SID0031329930

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