Quantum-Chemical Model for Description of Solvation Effect in Proton-Transfer Reactions. Prediction of Gas-Phase Acidities of Organic Compounds

dc.contributor.author	Antipin I.
dc.contributor.author	Mushkin V.
dc.contributor.author	Konovalov A.
dc.date.accessioned	2018-09-17T21:27:11Z
dc.date.available	2018-09-17T21:27:11Z
dc.date.issued	1997
dc.identifier.issn	1070-4280
dc.identifier.uri	https://dspace.kpfu.ru/xmlui/handle/net/135014
dc.description.abstract	Electrostatic solvation effects in proton-transfer reactions were described in terms of the AM1 and MNDO energies of electrostatic interaction between a unit positive charge with organic anions. These values were then used to estimate the gas-phase acidities of organic compounds from the ionic acidities in dimethyl sulfoxide. For 35 CH, NH, OH, and SH acids, the difference between the calculated and experimental gas-phase acidities does not exceed 15 kJ/mol (standard deviation 8.3 kJ/mol).
dc.relation.ispartofseries	Russian Journal of Organic Chemistry
dc.title	Quantum-Chemical Model for Description of Solvation Effect in Proton-Transfer Reactions. Prediction of Gas-Phase Acidities of Organic Compounds
dc.type	Article
dc.relation.ispartofseries-issue	7
dc.relation.ispartofseries-volume	33
dc.collection	Публикации сотрудников КФУ
dc.relation.startpage	941
dc.source.id	SCOPUS10704280-1997-33-7-SID0031352579

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