Organic thermochemistry at high ab initio levels.: 2.: Meeting the challenge:: Standard heats of formation of gaseous norbornane, 2-norbornene, 2,5-norbornadiene, cubane, and adamantane at the G2 level

被引:21
作者
Castaño, O
Notario, R
Abboud, JLM
Gomperts, R
Palmeiro, R
Frutos, LM
机构
[1] Univ Alcala de Henares, Dept Quim Fis, Madrid 28871, Spain
[2] CSIC, Inst Quim Fis Rocasolano, E-28006 Madrid, Spain
[3] Silicon Graph Inc, Hudson, MA 01749 USA
关键词
D O I
10.1021/jo9908997
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
Norbornane (1), 2-norbornene (2), 2,5-norbornadiene (3), cubane (4), and adamantane (5) are large molecules for high-order computational studies and-are subject to widely different degrees of strain. Ab initio studies at the G2(MP2) and G2 levels provide purely computational values of the standard enthalpies of formation in the gas phase for these compounds. These results are compared to the available experimental data in order to further assess the reliability of the thermochemical data obtained at these (reasonably high) computational levels.
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页码:9015 / 9018
页数:4
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