STRUCTURE OF 9,9'-BITRIPTYCYL

被引：24
作者：
ARDEBILI, MHP
DOUGHERTY, DA
MISLOW, K
SCHWARTZ, LH
WHITE, JG
机构：
[1] PRINCETON UNIV,PRINCETON,NJ 08540
[2] FORDHAM UNIV,BRONX,NY 10458
[3] CUNY,CITY COLL,NEW YORK,NY 10031
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1978年 / 100卷 / 25期
关键词：
D O I：
10.1021/ja00493a032
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The molecular structure of 9,9'-bitriptycyl has been determined by X-ray crystallography and empirical force field calculations. Agreement is excellent for all bond lengths and angles except for the central bond, where the X-ray distance is 0.031 Å shorter than the calculated value. This discrepancy may be rationalized, in part at least, by invoking rehybridization of the central carbon atoms as a result of strain-induced distortions of valence bond angles; such electronic effects are not taken into account by current empirical force fields. © 1978, American Chemical Society. All rights reserved.
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页码：7994 / 7997
页数：4
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