Structure and conformation of 4,4 '-bipyridine


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

SPECTROSCOPY LETTERS, cilt.32, ss.35-45, 1999 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 32 Konu: 1
  • Basım Tarihi: 1999
  • Doi Numarası: 10.1080/00387019909349965
  • Dergi Adı: SPECTROSCOPY LETTERS
  • Sayfa Sayıları: ss.35-45

Özet

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.