On the Delta H-f values of tetrahedrane and cubane: Density functional theory calculations

被引：22

作者：

Ball, DW

机构：

[1] Department of Chemistry, Cleveland State University, Cleveland

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 364卷 / 2-3期

关键词：

cubane; density functional theory; tetrahedrane;

D O I：

10.1016/0166-1280(95)04466-3

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 optimized minimum-energy geometries of tetrahedrane (C4H4) and cubane (C8H8) were determined using several combinations of exchange and correlation functionals. Their heats of formation were calculated using homodesmic reactions and known heats of formations of other compounds in the reactions. With a single exception, all of the combined functionals did a poor job of predicting the Delta H-f of both tetrahedrane and cubane relative to experiment (available for cubane only) and previously-published ab initio results.

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页码：183 / 188

页数：6

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