Density Functional Calculation for Ozone-Ethylene Complexes Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2000, Volume: 41, Number: 2, Pages: 194-199 Pages count : 6 DOI: 10.1007/BF02741582 | ||||
Tags | Ozone; Density Functional Theory; Epoxidation; Tartaric Acid; Ozonolysis | ||||
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Abstract:
The density functional method (exchange correlation functional Becke3LYP) is used to calculate the potential energy profiles for the reaction of ozone with ethylene. It is shown that “direct” epoxidation of the C = C double bond demands high activation energy and is unlikely for both thermochemical and photochemical reactions of ozonolysis.
Cite:
Tyupalo N.F.
, Zakharov I.I.
, Kolbasina O.I.
, Zhidomirov G.M.
, Avdeev V.I.
Density Functional Calculation for Ozone-Ethylene Complexes
Journal of Structural Chemistry. 2000. V.41. N2. P.194-199. DOI: 10.1007/BF02741582 WOS Scopus РИНЦ
Density Functional Calculation for Ozone-Ethylene Complexes
Journal of Structural Chemistry. 2000. V.41. N2. P.194-199. DOI: 10.1007/BF02741582 WOS Scopus РИНЦ
Original:
Тюпало Н.Ф.
, Захаров И.И.
, Колбасина О.И.
, Жидомиров Г.М.
, Авдеев В.И.
Неэмпирический расчет методом функционала плотности комплексов озона с этиленом
Журнал структурной химии. 2000. Т.41. №2. С.240-247. РИНЦ
Неэмпирический расчет методом функционала плотности комплексов озона с этиленом
Журнал структурной химии. 2000. Т.41. №2. С.240-247. РИНЦ
Dates:
Submitted: | Oct 8, 1998 |
Published print: | Mar 1, 2000 |
Identifiers:
Web of science | WOS:000089672900003 |
Scopus | 2-s2.0-0346110601 |
Elibrary | 29681874 |
Chemical Abstracts | 2000:727962 |
Chemical Abstracts (print) | 134:17175 |
OpenAlex | W2033063197 |