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-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 761
  • Basım Tarihi: 2006
  • Doi Numarası: 10.1016/j.theochem.2005.12.023
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.113-118
  • Anahtar Kelimeler: trans 1,2 bis(4-pyridyl)ethylene, FT-IR, DFT calculations, zinc halide complexes, DENSITY-FUNCTIONAL THEORY, HARTREE-FOCK, RAMAN
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

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.