ABINITIO HEATS OF FORMATION OF MEDIUM-SIZED HYDROCARBONS .12. 6-31G-STAR STUDIES OF THE BENZENOID AROMATICS

被引：65

作者：

PECK, RC ^{[1
]}

SCHULMAN, JM ^{[1
]}

DISCH, RL ^{[1
]}

机构：

[1] CUNY QUEENS COLL,DEPT CHEM,FLUSHING,NY 11367

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 17期

关键词：

D O I：

10.1021/j100380a022

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 geometries and energies of 16 aromatic hydrocarbons are obtained from ab initio molecular orbital calculations at the 6-31 G*SCF level. The energies are used to derive group equivalents that enable calculation of accurate heats of formation. Several applications of the group equivalents are described. © 1990 American Chemical Society.

引用

页码：6637 / 6641

页数：5

共 16 条

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[2]

[Anonymous], 1986, AB INITIO MOL ORBITA

[3]

[Anonymous], 1970, THERMOCHEMISTRY ORGA

[4]

BARTH WE, 1971, J AM CHEM SOC, V93, P1730