A KINETIC-STUDY ON THE FORMATION OF SOME CARBON-CENTERED AND SILICON-CENTERED FREE-RADICALS

被引：2

作者：

ABUEITTAH, RH ^{[1
]}

ELKARIM, IAG ^{[1
]}

ASSEM, MM ^{[1
]}

机构：

[1] ZAGAZIG UNIV,FAC SCI,DEPT CHEM,ZAGAZIG,EGYPT

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 221卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(94)00264-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The specific rate constants for formation of methyl, aminomethyl, hydroxymethyl and cyanomethyl free radicals were calculated using the transition state theory The activation energies were calculated using the UHF in the MNDO level with complete geometry optimization. Force field calculations were performed on the reactants as well as on the activated complex. The position and geometry of the active complex were determined through a total energy as well as vibration frequency calculation. Similar calculations were performed on the corresponding silicon-centered radicals and the results were rationalized.

引用

页码：259 / 266

页数：8

共 17 条

[1]

DAUDEL R, 1984, QUANTUM CHEM

[2] GROUND-STATES OF MOLECULES .39. MNDO RESULTS FOR MOLECULES CONTAINING HYDROGEN, CARBON, NITROGEN, AND OXYGEN [J].