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, vol.761, pp.113-118, 2006 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 761
  • Publication Date: 2006
  • Doi Number: 10.1016/j.theochem.2005.12.023
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.113-118
  • Keywords: trans 1,2 bis(4-pyridyl)ethylene, FT-IR, DFT calculations, zinc halide complexes, DENSITY-FUNCTIONAL THEORY, HARTREE-FOCK, RAMAN
  • Middle East Technical University Affiliated: Yes

Abstract

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.