Quantum chemical studies of pyrimidin-4-ones 3. 2-Oxo(thioxo, selenoxo)pyrimidin-4-ones and 5,6-dimethyl-2-oxo(thioxo)thieno[2,3-d]pyrimidin-4-ones

Autor:	N. D. Chuvylkin, M. Kh. Mamarakhmonov, Kh. M. Shakhidoyatov, Leonid I. Belen’kii, M. A. Ashirmatov
Rok vydání:	2014
Předmět:	Quantum chemical chemistry.chemical_compound chemistry Computational chemistry Reactivity (chemistry) General Chemistry Electronic structure Acetonitrile Tautomer Gas phase
Zdroj:	Russian Chemical Bulletin. 63:350-354
ISSN:	1573-9171 1066-5285
DOI:	10.1007/s11172-014-0436-7
Popis:	Quantum chemical calculations for 2-oxo-, 2-thioxo-, and 2-selenoxopyrimidin-4-ones, as well as for 5,6-dimethyl-2-oxo- and 5,6-dimethyl-2-thioxothieno[2,3-d]pyrimidin-4-ones, were carried out at the HF and DFT levels. An analysis of the relative energies shows that the 2-oxo form or the related thioxo or selenoxo forms are energetically more favorable in tautomeric interconversions of all the compounds under study both in the gas phase and in solutions in ethanol, acetonitrile, and DMSO.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4c5838acb373551a0d8e5272b7dba88f https://doi.org/10.1007/s11172-014-0436-7 Zobrazit plný text záznamu Full text from SpringerLink