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

Date

2007-03-11

Author

Ozhamam, Z.
Yurdakul, Murat Hayrettin
Yurdakul, S.

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

220
views

0
downloads

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.

Subject Keywords

1,2-bis(2-pyridyl)ethylene, HF, DFT calculations, Zinc halide complexes

URI

https://hdl.handle.net/11511/30778

Journal

VIBRATIONAL SPECTROSCOPY

DOI

https://doi.org/10.1016/j.vibspec.2006.04.016

Collections

Graduate School of Natural and Applied Sciences, Article

Suggestions

OpenMETU
Core

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...
Void intergranual motion under the action of electromigration forces in thin film interconnects with bamboo structure Oren, EE; Ogurtani, TO (2001-11-30) The rigorous formulation of the internal entropy production, and the generalized forces and conjugate fluxes associated with the virtual displacement of a triple junction are presented in multi-component systems. Extensive computer simulations are performed on the void configurational evolution during the intergranual motion; under the actions of capillary and electromigration forces in thin film metallic interconnects with bamboo structure having various grain textures, The texture studies in this work sho...
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...

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.