A REMARKABLY BENT ALLENE - X-RAY CRYSTAL-STRUCTURE AND AB-INITIO CALCULATIONS

被引：16
|
作者：
WEBER, E
SEICHTER, W
HESS, B
WILL, G
DASTING, HJ
机构：
[1] UNIV BONN,INST THEORET & PHYS CHEM,D-53115 BONN,GERMANY
[2] UNIV BONN,INST MINERAL PETROL,D-53115 BONN,GERMANY
来源：
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 1995年 / 8卷 / 02期
关键词：
D O I：
10.1002/poc.610080207
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
X-ray data on the crystal and molecular structure of bis(biphenyl-2,2'-diyl)allene, reveal a remarkably strong deviation from linearity (170.1 degrees) of the allene unit of the molecule. Ab initio calculations involving dimers of molecules yield good correlation with this geometry, showing that the non linearity is due to packing effects in the crystal.
引用
收藏
页码：94 / 96
页数：3
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