Structure and conformation of 4,4 '-bipyridine
SPECTROSCOPY LETTERS, vol.32, no.1, pp.35-45, 1999 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 32 Issue: 1
- Publication Date: 1999
- Doi Number: 10.1080/00387019909349965
- Journal Name: SPECTROSCOPY LETTERS
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.35-45
- Hacettepe University Affiliated: Yes
Abstract
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.