GROUND-STATE STRUCTURES OF MOLECULES PREPARED FOR PHOTOTAUTOMERIZATION - 2,2'-BIPYRIDYL-3,3'-DIOL AND 2,2'-BIPYRIDYL-3-OL

被引:32
作者
LIPKOWSKI, J
GRABOWSKA, A
WALUK, J
CALESTANI, G
HESS, BA
机构
[1] UNIV PARMA,1ST STRUTTURIST CHEM,I-43100 PARMA,ITALY
[2] VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235
来源
JOURNAL OF CRYSTALLOGRAPHIC AND SPECTROSCOPIC RESEARCH | 1992年 / 22卷 / 05期
关键词
D O I
10.1007/BF01161341
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
The crystal structures of two molecules undergoing fast intramolecular excited state proton transfer (2,2'-bipyridyl-3,3'-diol, BP(OH)2, and 2,2'-bipyridyl-3-ol, BP(OH)) are reported and compared with the results of ab initio and molecular mechanics calculations. Strong intramolecular hydrogen bonding is observed in both cases. The pyridyl rings are coplanar in BP(OH)2, whereas in BP(OH) they form an angle of 3.7-degrees.
引用
收藏
页码:563 / 572
页数:10
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