Experimental and theoretical investigation of the molecular and electronic structure of N′‐benzylidene‐N‐[4‐(3‐methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐chloro‐acetic acid hydrazide |
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Authors: | Sibel Demir Muharrem Dinçer Alaaddin Çukurovali ibrahim Yilmaz |
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Affiliation: | 1. Email:sibeld@omu.edu.tr (or) sibeld@gantep.edu.tr;4. Department of Physics Engineering, Faculty of Arts and Sciences, Gaziantep University, 27310, Gaziantep, Turkey;5. Department of Physics, Faculty of Arts and Sciences, Ondokuz May?s University, 55139, Kurupelit, Samsun, Turkey;6. Department of Chemistry, Faculty of Science, F?rat University, 23119 Elaz??, Turkey;7. Department of Chemistry, Faculty of Science, University of Karamanoglu Mehmet Bey, 70200 Karaman, Turkey |
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Abstract: | The title compound, N′‐benzylidene‐N‐[4‐(3‐methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐chloro‐acetic acid hydrazide, has been synthesized and characterized by elemental analysis, IR, 1H and 13C NMR, and X‐ray single crystal diffraction. The compound crystallizes in the orthorhombic space group P 21 21 21 with a = 5.8671 (3) Å, b = 17.7182 (9) Å, and c = 20.6373 (8) Å. Moreover, the molecular geometry from X‐ray experiment, the molecular geometry, vibrational frequencies, and gauge‐including atomic orbital 1H and 13C chemical shift values of the title compound in the ground state have been calculated by using the Hartree–Fock and density functional methods (B3LYP) with 6‐31G(d) and 6‐31G(d,p) basis sets. The results of the optimized molecular structure are exhibited and compared with the experimental X‐ray diffraction. Besides, molecular electrostatic potential, Frontier molecular orbitals, and thermodynamic properties of the title compound were determined at B3LYP/6‐31G(d) levels of theory. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
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Keywords: | X‐ray structure determination IR and NMR spectroscopy Hartree– Fock density functional method molecular electrostatic potential |
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