dc.contributor.author |
Chmutova G. |
|
dc.contributor.author |
Kataeva O. |
|
dc.contributor.author |
Ahlbrecht H. |
|
dc.contributor.author |
Kurbangalieva A. |
|
dc.contributor.author |
Movchan A. |
|
dc.contributor.author |
Lenstra A. |
|
dc.contributor.author |
Geise H. |
|
dc.contributor.author |
Litvinov I. |
|
dc.date.accessioned |
2018-09-17T20:23:11Z |
|
dc.date.available |
2018-09-17T20:23:11Z |
|
dc.date.issued |
2001 |
|
dc.identifier.issn |
0022-2860 |
|
dc.identifier.uri |
https://dspace.kpfu.ru/xmlui/handle/net/133433 |
|
dc.description.abstract |
1-Phenyl-3-methylpyrazol-2-in-5-thione, crystallised from methanol, was shown to exist in the tautomeric NH-form, stabilised by intermolecular NH···S hydrogen bonds. In solutions, however, the molecule is found predominantly as the SH-tautomer, accompanied (in low-polar solvents) by a small amount of the CH-tautomer. 1-Phenyl-3-methyl-4-benzoylpyrazol-2-in-5-thione occurs in the crystal as well as in solution in the SH-tautomeric form, stabilised by an intramolecular SH···O bridge. In dimethylsulfoxide solution indications were found for an additional SH-tautomer in a conformation lacking the intramolecular H-bridge. The structure of 1-phenyl-3-methylpyrazol-2-in-5-one was redetermined by X-ray single crystal diffraction at 120°K in order to obtain more accurate geometry and hydrogen bonding parameters. © 2001 Elsevier Science B.V. All rights reserved. |
|
dc.relation.ispartofseries |
Journal of Molecular Structure |
|
dc.subject |
Ab initio calculations |
|
dc.subject |
Tautomerism |
|
dc.subject |
Thiopyrazolones and pyrazolones |
|
dc.subject |
X-ray single crystal diffraction |
|
dc.title |
Derivatives of 1-phenyl-3-methylpyrazol-2-in-5-thione and their oxygen analogues in the crystalline phase and their tautomeric transformations in solutions and in the gas phase |
|
dc.type |
Article |
|
dc.relation.ispartofseries-issue |
1-3 |
|
dc.relation.ispartofseries-volume |
570 |
|
dc.collection |
Публикации сотрудников КФУ |
|
dc.relation.startpage |
215 |
|
dc.source.id |
SCOPUS00222860-2001-570-13-SID0035425202 |
|