A MOLECULAR MECHANICS STUDY OF ALKYL PEROXIDES

被引：32

作者：

CHEN, KS ^{[1
]}

ALLINGER, NL ^{[1
]}

机构：

[1] UNIV GEORGIA,COMPUTAT CTR MOLEC STRUCT & DESIGN,DEPT CHEM,ATHENS,GA 30602

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 07期

关键词：

D O I：

10.1002/jcc.540140702

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Studies have been carried out on alkyl peroxides with MM3 that have led to a parameter set that allows the calculation of geometries, energies, vibrational frequencies, and heats of formation for alkyl hydroperoxides (R-O-O-H) and dialkyl peroxides (R1-O-O-R2). The results obtained are in agreement with the available experimental and theoretical data. A similar, although less good, parameter set has been developed for MM2.

引用

页码：755 / 768

页数：14

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