A theoretical study on N-phenyl-N'-(2-thienylmethylene)hydrazine.
The molecular geometry and vibrational frequencies of N-phenyl-N'-(2-thienylmethylene)hydrazine (C11H10N2S) have been calculated using Hartree-Fock and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and angles obtained using HF and DFT (B3LYP) are in agreement with the experimental data. B3LYP method seems to be appropriate than HF method for the calculation of vibrational frequencies and geometrical parameters of the (C11H10N2S) compound.
Yakuphanoglu
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F
Firat University, Faculty of Arts and Sciences, Department of Physics, Elazig, Turkey. fyhan@hotmail.com
Atalay
Y
Y
Sekerci
M
M
D006574:Heterocyclic Compounds, 2-Ring / Q000737:chemistry; D008958:Models, Molecular; D010659:Phenylhydrazines / Q000737:chemistry*; D013457:Sulfur Compounds / Q000737:chemistry*
D006574:Heterocyclic Compounds, 2-Ring; D010659:Phenylhydrazines; D013457:Sulfur Compounds