Heats of formation of small bicyclic hydrocarbons, spiropentadiene (C5H4), spiropentane (C5H8) and bicyclo[1.1.0]but-1(3)-ene (C4H4):: a theoretical study by the G2M(RCC,MP2) method

被引：8

作者：

Nguyen, TL ^{[1
]}

Le, TN ^{[1
]}

Mebel, AM ^{[1
]}

Lin, SH ^{[1
]}

机构：

[1] Acad Sinica, Inst Atom & Mol Sci, Taipei 10764, Taiwan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 326卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00749-1

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：

Heats of formation of spiropentadiene, spiropentane and bicyclo[1.1.0]but-1(3)-ene have been calculated employing the G2M(RCC,MP2) method. The values obtained using 27, 8 and 10 different working reactions are 150.5, 43.0 and 133.0 kcal/mol for spiropentadiene, spiropentane and bicyclo[1.1.0]but-1(3)-ene, respectively, with the error bars estimated as +/-2 kcal/mol. The results are in close agreement with available experimental data and allow to resolve the persisting uncertainties in the heats of formation of the simplest bicyclic hydrocarbons. (C) 2000 Elsevier Science B.V. Ah. rights reserved.

引用

页码：468 / 476

页数：9

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