Structure and Conformation of 4,4′-Bipyridine

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 θ [C4-C5-C6-C10] between the two pryidne rings which is -34.1 (2)° and -17.9 (2)° in molecu...

Full description

Saved in:
Bibliographic Details
Published inSpectroscopy letters Vol. 32; no. 1; pp. 35 - 45
Main Authors Candana, M. M., Eroĝlu, S., Özbeya, S., Kendi, E., Kantarci, Z.
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group 01.01.1999
Subjects
AM1
bipyridine
conformation
crystal
Structure
Online AccessGet full text

Cover

More Information
Summary: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 θ [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 θ near 35°. The crystal structure is stabilized by C-H ... N hydrogen bonds.
ISSN:0038-7010
1532-2289
DOI:10.1080/00387019909349965