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Structure and Conformation of 4,4′-Bipyridine

 

作者: M.M. Candana,   S. Eroĝlu,   S. Özbeya,   E. Kendi,   Z. Kantarci,  

 

期刊: Spectroscopy Letters  （Taylor Available online 1999）
卷期: Volume 32, issue 1  

页码: 35-45

 

ISSN:0038-7010

 

年代: 1999

 

DOI:10.1080/00387019909349965

 

出版商: Taylor & Francis Group

 

关键词: Structure;crystal;conformation;bipyridine;AM1.

 

数据来源: Taylor

 

摘要:

The title compound has been investigated by x-ray analysis and AM1 semi-empirical quantum mechanical method. The geometry of the two molecules in the asymmetric unit is different in terms of the torsion angle [C4-C5-C6-C10] between the two pryidne rings which is -34.1 (2)° and -17.9 (2)° in molecule I and II respectively. The conformation of the energy profile showed that the minimum energy conformation has the torsion angle near 35°. The crystal structure is stabilized by C-H … N hydrogen bonds.

 

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