HEATS OF FORMATION OF ORGANIC-MOLECULES BY AB-INITIO CALCULATIONS - ALKYL RADICALS

被引：10

作者：

LIU, RF ^{[1
]}

ALLINGER, NL ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 1993年 / 6卷 / 10期

关键词：

D O I：

10.1002/poc.610061004

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A bond and group equivalent scheme that allows the calculation of heats of formation for alkyl radicals from the ab initio restricted open-shell Hartree-Fock 6-31G* energies was developed. For a group of 12 radicals, the rms error for the calculated heats of formation was 0.65 kcal mol(-1) (1 kcal = 4.184 kJ). Heats of formation were predicted for the pentyl radical and six of its isomers for which the experimental values are unknown.

引用

页码：551 / 554

页数：4

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