MOLECULAR VIBRATIONS AND MEAN AMPLITUDES OF KEKULENE, INCLUDING RELEVANT HISTORICAL GLIMPSES

被引：8

作者：

CYVIN, BN ^{[1
]}

CYVIN, SJ ^{[1
]}

BRUNVOLL, J ^{[1
]}

BRENDSDAL, E ^{[1
]}

机构：

[1] UNIV TRONDHEIM,DEPT PHYS CHEM,N-7034 TRONDHEIM,NORWAY

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1995年 / 346卷

关键词：

D O I：

10.1016/0022-2860(94)09000-F

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 interesting polycyclic aromatic hydrocarbon kekulene (C48H24), a molecule with a hole, is suggested as a challenging subject for a gas electron diffraction investigation. The history of the synthesis of kekulene is reviewed briefly. A Huckel molecular orbital analysis of kekulene is reported, and some comments on the Coulson and Pauling bond orders are offered. The main topic is the normal coordinate analysis of kekulene with computations of the mean amplitudes and perpendicular amplitude correction coefficients which would be useful in the gas electron diffraction investigation.

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页码：21 / 34

页数：14

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