Synthesis,Crystal Structure,Spectroscopic and Electronic Properties of (E)-Trans-2-(2-(Biphenyl-4-ylmethylene)Hydrazinyl)-4-(3-Methyl-3-Phenylcyclobutyl)Thiazole |
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Authors: | Çi?dem Yüksektepe Nezihe Çali?kan Ibrahim Yilmaz Alaaddin Çukurovali |
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Institution: | (1) Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139 Kurupelit, Samsun, Turkey;(2) Department of Chemistry, Faculty of Science, Karamanoglu Mehmetbey University, 70100 Karaman, Turkey;(3) Department of Chemistry, Faculty of Science, Firat University, 23119 Elaziğ, Turkey |
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Abstract: | Abstract A new compound of (C27H25N3S) has been synthesized and characterized by 1H NMR, 13C NMR, IR, UV-Visible spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic space
group P21/c and crystals of (I) were found approximately 0.5:0.5 ratio to be twinned. The crystal structure is stabilized by N–H···N
inter molecular hydrogen bonding. In addition to the molecular geometry and dimeric structure from X-ray experiment, the optimized
molecular geometry for monomer and dimer, vibrational frequencies, atomic charges distribution, and total energies of the
title compound in the ground state have been calculated using ab initio method. Density Functional Theory (B3LYP) and Hartree-Fock
(HF) methods with basis sets 6-31G(d, p) and 3-21G were used in the calculations. Calculated frequencies are in good agreement
with the corresponding experimental data. UV-Vis absorption spectra of the compound have been ascribed to their corresponding
molecular structure and electrons orbital transitions. |
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