HYDROCARBON ACIDITIES CALCULATED WITH MINDO/3, MNDO, AND AM1

被引：20

作者：

KASS, SR

机构：

[1] Department of Chemistry, University of Minnesota, Minneapolis, Minnesota

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 01期

关键词：

D O I：

10.1002/jcc.540110112

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Acidities of 32 hydrocarbons have been calculated using MINDO/3, MNDO, and AM1. All three semiempirical procedures have systematic errors and reproduce experimental acidities poorly. A linear correlation, however, does exist between the calculated and experimental results. Correction of the AM1 or MNDO acidities leads to good agreement with literature values even for acids, such as methane and ethylene, whose conjugate bases are small localized anions. Predictions for several hydrocarbons are given. Copyright © 1990 John Wiley & Sons, Inc.

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页码：94 / 104

页数：11

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