AN EXAMINATION OF THE HEATS OF FORMATION FOR CH3CO AND CF3CO RADICALS

被引：16

作者：

FRANCISCO, JS

ABERSOLD, NJ

机构：

[1] Department of Chemistry, Wayne State University, Detroit

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 187卷 / 04期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(91)80265-Y

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 heats of formation for CH3CO and CF3CO molecules have been determined using ab initio molecular orbital calculations from isodesmic schemes. The heat of formation for CH3CO has been calculated as -4.2 +/- 2 kcal mol-1, which is in good agreement with experiment and that for CF3CO as -139.9 +/- 2 kcal mol-1 at 298 K.

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页码：354 / 359

页数：6

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