HEATS OF FORMATION OF ORGANIC-MOLECULES BY ABINITIO METHODS - THIAALKANES

被引：11

作者：

ALLINGER, NL

YANG, LR

MOTOC, I

BENDER, C

LABANOWSKI, JK

机构：

[1] BRISTOL MYERS SQUIBB CORP,PHARMACEUT RES INST,PRINCETON,NJ 08543

[2] OHIO STATE UNIV,OHIO SUPERCOMP CTR,COLUMBUS,OH 43212

来源：

HETEROATOM CHEMISTRY | 1992年 / 3卷 / 01期

关键词：

D O I：

10.1002/hc.520030113

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The bond energy scheme for calculating heats of formation of organic molecules from ab initio data (6-31G*) has been extended to include 24 compounds containing sulfur in the sulfide oxidation state. The rms deviation from the experimental values for these compounds is 0.54 kcal/mol, which is approximately experimental error.

引用

页码：69 / 72

页数：4

共 13 条

[1] HEATS OF FORMATION OF ORGANIC-MOLECULES BY ABINITIO CALCULATIONS .1. ALIPHATIC-AMINES [J].