Heat of formation of dodecahedrane

被引：35

作者：

Disch, RL ^{[1
]}

Schulman, JM ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 09期

关键词：

D O I：

10.1021/jp952601w

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 heat of formation of dodecahedrane is estimated from the difference of ab initio RMP2(FC)/6-31G*//6-31G* energies of dodecahedrane and pagodane, as well as from two homodesmic reactions. The results, 18.9, 17.5, and 16.7 kcal/mol, are in reasonable agreement with the value estimated by Beckhaus et al., 22.4 +/- 1 kcal/mol. A discussion is given of the geometry and strain energy of two dicarboxymethyl esters of pagodane and their utility in estimating the Delta H-f degrees of dodecahedrane.

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页码：3504 / 3506

页数：3

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