Structure and conformation of 4,4 '-bipyridine

CANDAN M., EROGLU S., Ozbey S., KENDI E., KANTARCI Z.

SPECTROSCOPY LETTERS, vol.32, no.1, pp.35-45, 1999 (SCI-Expanded) identifier identifier

  • 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.