Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Experimental and ab initio Computational Studies on Dimethyl-(4-{4-{3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine

  • Yuksektepe, Cigdem (Department of Physics, Faculty of Science, Cankiri Karatekin University) ;
  • Saracoglu, Hanife (Department of Physics Education, Faculty of Education, Ondokuz Mayis University) ;
  • Caliskan, Nezihe (Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University) ;
  • Yilmaz, Ibrahim (Department of Chemistry, Faculty of Science, Karamanoglu Mehmetbey University) ;
  • Cukurovali, Alaaddin (Department of Chemistry, Faculty of Science, Firat University)
  • Received : 2010.06.14
  • Accepted : 2010.09.24
  • Published : 2010.12.20
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Abstract

A new hydrazone derivative compound has been synthesized and characterized by IR, $^1H$-NMR, $^{13}C$-NMR and UV-vis. spectroscopy techniques, elemental analysis and single-crystal X-ray diffraction (XRD). The new compound crystallizes in monoclinic space group C2/c. In addition to the crystal structure from X-ray experiment, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d, p), B3LYP/6-311G(d, p) and B3LYP/6-31G(d, p) methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. To determine conformational flexibility, molecular energy profile of (1) was obtained by semi-empirical (AM1) calculation with respect to a selected degree of torsional freedom, which was varied from $-180^{\circ}$ to $+180^{\circ}$ in steps of $10^{\circ}$. Molecular electrostatic potential of the compound was also performed by the theoretical method.

Keywords

References

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