Spectral and Theoretical Analysis of N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N´-thiophen-2ylmethylene-Chloro-acetic acid hydrazide by DFT Method

Sibel Demi̇r Kanmazalp, Muharrem Dinçer, Alaaddin Çukurovalı, İbrahim Yılmaz

Abstract


This work presents a combined experimental and theoretical study on a N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N´-thiophen-2ylmethylene-Chloro-acetic acid hydrazide compound. The optimized molecular structure, 1H and 13C chemical shift values and vibrational assignments of the titled compound were examined based on the density functional method using 6-31G(d), 6-31G(d,p) and 6-311G(d,p)  basis sets. Moreover, HOMO–LUMO analysis and molecular electrostatic potential were carried out to explore charge delocalization on this molecule. 


Keywords


X-ray structure determination, IR and NMR spectroscopy, Molecular Electrostatic Potential, Frontier molecular orbitals

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DOI: http://dx.doi.org/10.7212%2Fzkufbd.v1i1.1180

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