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

Ozhamam, Z; Yurdakul, M; Yurdakul, ŞENAY

doi:10.1016/j.theochem.2005.12.023

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

Ozhamam Z., Yurdakul M., Yurdakul Ş.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.761, ss.113-118, 2006 (SCI-Expanded, Scopus)

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
Gazi 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.