AM1 PARAMETERS FOR SULFUR

被引：211

作者：

DEWAR, MJS

YUAN, YC

机构：

[1] Department of Chemistry, The University of Texas at Austin, Austin

来源：

INORGANIC CHEMISTRY | 1990年 / 29卷 / 19期

关键词：

D O I：

10.1021/ic00344a045

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

AM1 has been parametrized for sulfur. Calculations are reported for a wide range of sulfur-containing molecules. The calculated heats of formation and other properties of organosulfur molecules are much superior to those from MNDO and superior overall to those from PM3. AM1 calculations for several reactions agree well with experimental values. The results for compounds of sulfur in its higher valence states are also satisfactory, except for SF4, where the error is probably due to the neglect of d AOs. © 1990, American Chemical Society. All rights reserved.

引用

页码：3881 / 3890

页数：10

共 52 条

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