BOWL-TO-BOWL INVERSION IN POLYNUCLEAR AROMATIC-HYDROCARBONS WITH CURVED SURFACES - AN AB-INITIO STUDY

被引：29

作者：

SYGULA, A

RABIDEAU, PW

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1994年 / 12期

关键词：

D O I：

10.1039/c39940001497

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio calculations predict planar transition states for bowl-to-bowl inversions in corannulene, ethenocorannulene and semibuckminsterfullerene with barriers of 14.4, 34.4 and ca. 74 kcal mol(-1), (1 cal = 4.184 J), respectively, but a non-planar transition state for 1,2-dihydrocorannulene with a barrier of 10.9 kcal mol(-1).

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页码：1497 / 1499

页数：3

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