Structure and conformation of 4,4′-bipyridine

被引：20

作者：

Candan, MM ^{[1
]}

Eroglu, S

Özbey, S

Kendi, E

Kantarci, Z

机构：

[1] Hacettepe Univ, Dept Engn Phys, TR-06532 Ankara, Turkey

[2] Univ Illinois, Dept Biophys, Chicago, IL 60607 USA

[3] Gazi Univ, Fac Art & Sci, Dept Phys, TR-06500 Ankara, Turkey

来源：

SPECTROSCOPY LETTERS | 1999年 / 32卷 / 01期

关键词：

structure; crystal; conformation; bipyridine; AM1;

D O I：

10.1080/00387019909349965

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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

引用

页码：35 / 45

页数：11

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