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
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.


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. (2007-03-11)
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 o...
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Atalar, Taner; Algi, Fatih; Balcı, Metin (ARKAT USA, Inc., 2008-01-01)
To reveal the stability and the aromatic character of pentalenoquinones (PQs) 1-4 and the corresponding bromo derivatives (Br-PQs) 6-9, DFT calculations (B3LYP/6-311+G(d,p)) concerning the geometry optimization, total energy and nucleus independent chemical shift (NICS) values were performed. It was found that all of the compounds have planar geometry. As the energy difference between HOMO-LUMO energy levels (Delta epsilon=epsilon(LUMO) - epsilon(HOMO)) and total energies were considered for the pentalene f...
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Density functional theory (DFT) calculations are employed to study N2O decomposition on relaxed [(SiH3)(4)AlO4M] (where M = Fe, Co) cluster models representing Fe- and Co-ZSM-5 surfaces and Fe-ZSM-5 channel cluster. The catalytic cycle steps are completed both for Fe- and Co-ZSM-5 clusters. It is found that the general trend of the results obtained is in agreement with experimental and theoretical literature: Co-ZSM-5 has a lower activation energy barrier than Fe-ZSM-5 and O-2 desorption step is the rate-li...
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Density functional theory (DFT) calculations performed at B3LYP/6-31G** level are employed to study water and ammonia adsorption and dissociation on (101) and (001) TiO2 anatase surfaces both represented by totally fixed and partially relaxed Ti2O9H10 cluster models. PM3 semiempirical calculations were also conducted both on Ti2O9H10 and Ti9O33H30 clusters in order to assess the effect of cluster size. Following dissociation, the adsorption of H2O and NH3 by H-bonding on previously H2O and NH3 dissociated s...
Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds
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The structural, mechanical and lattice dynamical properties of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) have been investigated using the first principles calculations with the generalized gradient approximation (GGA) based on Density Functional Theory (DFT). The obtained negative formation energies of Cr2AB indicate that these compounds are stable and could be synthesized. Some basic physical parameters such as lattice constants, elastic constants, bulk modulus, Shear modulus, Young’s modulus, a...
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.