THERMOCHEMISTRY OF CYCLOBUTADIENE AND TETRAHEDRANE - A HIGH-LEVEL COMPUTATIONAL STUDY

被引：75

作者：

GLUKHOVTSEV, MN ^{[1
]}

LAITER, S ^{[1
]}

PROSS, A ^{[1
]}

机构：

[1] UNIV N CAROLINA,SCH PHARM,MOLEC MODELING LAB,CHAPEL HILL,NC 27599

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 18期

关键词：

D O I：

10.1021/j100018a012

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 thermochemical properties of cyclobutadiene and tetrahedrane have been calculated using high-level MO calculations at the G2 level of theory. Enthalpies of formation of cyclobutadiene and tetrahedrane at 298 K are calculated to be 426 +/- 4 and 535 +/- 4 kJ mol(-1), respectively. Antiaromatic destabilization of cyclobutadiene and the strain energy of tetrahedrane have been estimated to be 170 +/- 7 and 571 +/- 4 kJ mol(-1) (at 298 K), respectively. The value of the antiaromatic destabilization of cyclobutadiene (42.5 kJ mol(-1)) per pi electron is larger than the aromatic stabilization of benzene per pi electron (15.4 kJ mol(-1)).

引用

页码：6828 / 6831

页数：4

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