Title of article
A reinvestigation of the mechanism of epoxidation of alkenes by peroxy acids. A CASSCF and UQCISD study
Author/Authors
Okovytyy، نويسنده , , Sergiy and Gorb، نويسنده , , Leonid and Leszczynski، نويسنده , , Jerzy، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2002
Pages
5
From page
4215
To page
4219
Abstract
The transition state structure for the reaction of epoxidation of ethylene with peroxyformic acid is investigated at the CASSCF and UQCISD levels of theory. Both methods yield a highly unsymmetrical oxygen-addition transition state which has a diradical character. The value of the activation barrier calculated at the MCQDPT2(12,12)/6-311++G(d,p)//CASSCF(12,12)/6-311++G(d,p) correlated level (18.3 kcal/mol) is within the range of experimentally measured values. The predicted values of KIEs are in good agreement with the experimental data.
Keywords
Alkenes epoxidation , Peroxy acids , multiconfiguration approach , Ab initio , diradical transition state
Journal title
Tetrahedron Letters
Serial Year
2002
Journal title
Tetrahedron Letters
Record number
1652078
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