DFT studies and vibrational spectra of trans 1,2-bis(4-pyridyl)ethylene and its zinc(II)halide complexes


Ozhamam Z., Yurdakul M., Yurdakul S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.761, ss.113-118, 2006 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 761
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1016/j.theochem.2005.12.023
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.113-118

Özet

The geometry, frequency and intensity of the vibrational bands of trans 1,2-bis(4-pyridyl)ethylene (which is abbreviated as bpe) were obtained using the density functional theory (DFT) with the BLYP, B3LYP, B3PW91 functionals and 6-311G* basis set.