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

Ozhamam, Z.
Yurdakul, Murat Hayrettin
Yurdakul, S.
Ab initio restricted Hartree-Fock and density function theory calculations using BLYP, B3LYP and B3PW91 functionals were carried out to study molecular structure and vibrational spectrum of 1,2-bis(2-pyridyl)ethylene (which is abbreviated as bpe). Comparison of calculated and experimental results indicates the density functional B3LYP and BLYP/6-311G* methods are more accurate in predicting fundamental vibrational frequencies than the scaled other approaches. On the basis of calculated results, assignment of fundamental vibrational modes of bpe was proposed. Complexes of the type Zn(bpe)X-2 [where X = Cl, Br, I] have been studied in the 4000-400 cm(-1) region, and assignments of all the observed bands were made. The analysis of the infrared spectra indicates that there is some structure-spectra correlations.


DFT studies and vibrational spectra of trans 1,2-bis(4-pyridyl)ethylene and its zinc(II)halide complexes
Ozhamam, Z; Yurdakul, Murat Hayrettin; Yurdakul, S (2006-03-17)
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.
Ni-55 nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption
Yilmazer, Nusret Duygu; Fellah, Mehmet Ferdi; Önal, Işık (2012-01-01)
Ethylene adsorption on a Ni-55 nanocluster was studied by Weal IS of the density functional theory (DFT)/B3LYP using the basis sets of 6-31G(d,p) and 86-411(41d)G in Gaussian 03. The Ni-55 nanocluster was found to have a distorted icosahedral geometry, in accordance with the experimental findings. The binding energy value for the Ni-55 nanocluster was calculated to be 3.51 eV/atom using equilibrium geometry calculations. The estimated bulk nickel binding energy was in reasonable agreement with the experimen...
Live load distribution equations for integral bridge substructures
Erhan, Semih; Dicleli, Murat (Elsevier BV, 2009-05-01)
In this study, live load distribution equations (LLDEs) for integral bridge (IB) substructures are developed. For this purpose, numerous 3-D and corresponding 2-D structural models of typical IBs are built and analyzed under AASHTO live load. In the analyses, the effect of various superstructure and substructure properties such as span length, girder spacing, girder stiffness, abutment height, pile size, pile spacing and foundation soil stiffness are considered. The results from the 2-D and 3-D analyses are...
Epoxidation of Propylene on a [Ag14O9] Cluster Representing Ag2O (001) Surface: A Density Functional Theory Study
Fellah, Mehmet Ferdi; Önal, Işık (2012-01-01)
Density functional theory calculations were employed to study partial oxidation of propylene on a [Ag14O9] cluster representing Ag2O (001) surface for which positive effect for ethylene oxide formation has been reported in our earlier work at the same level of theory (Fellah et al., Catal Lett 141: 762, 2011). Propylene oxide (PO), propanal, acetone and G-allyl radical formation reaction mechanisms were investigated. P-allyl formation path and two propylene adsorption paths resulting in PO formation are com...
Thermal Aromatizations of 2-Vinylmethylenecyclopropane and 3-Vinylcyclobutene
Bozkaya, Ugur; Özkan, İlker (2012-07-06)
A comprehensive theoretical investigation of thermal rearrangements of 2-vinylmethylenecyclopropane and 3-vinylcyclobutene is carried out employing density functional theory and high level ab initio methods, such as the complete active space self-consistent field, multi-reference second-order Moller-Plesset perturbation theory, and coupled-cluster singles and doubles with perturbative triples. In all computations, Pople's polarized triple-zeta split valence basis set, 6-311G(d,p), is utilized. The potential...
Citation Formats
Z. Ozhamam, M. H. Yurdakul, and S. Yurdakul, “HF and DFT studies and vibrational spectra of 1,2-bis(2-pyridyl) ethylene and its zinc (II) halide complexes,” VIBRATIONAL SPECTROSCOPY, pp. 335–343, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/30778.