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

Date

2006-03-17

Author

Ozhamam, Z
Yurdakul, Murat Hayrettin
Yurdakul, S

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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.

Subject Keywords

Trans 1,2 bis(4-pyridyl)ethylene, FT-IR; DFT calculations, Zinc halide complexes

URI

https://hdl.handle.net/11511/32202

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2005.12.023

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

Z. Ozhamam, M. H. Yurdakul, and S. Yurdakul, “DFT studies and vibrational spectra of trans 1,2-bis(4-pyridyl)ethylene and its zinc(II)halide complexes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 113–118, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/32202.