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Journal of Chemical Crystallography

, Volume 40, Issue 12, pp 1049–1059 | Cite as

Synthesis, Crystal Structure, Spectroscopic and Electronic Properties of (E)-Trans-2-(2-(Biphenyl-4-ylmethylene)Hydrazinyl)-4-(3-Methyl-3-Phenylcyclobutyl)Thiazole

  • Çiğdem Yüksektepe
  • Nezihe Çalişkan
  • Ibrahim Yilmaz
  • Alaaddin Çukurovali
Original Paper

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.

Graphical 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.

Keywords

Hydrazine Single crystal ab initio calculations 

Notes

Acknowledgements

The authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS-II diffractometer (purchased under grant F.279 of the University Research Fund).

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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  • Çiğdem Yüksektepe
    • 1
  • Nezihe Çalişkan
    • 1
  • Ibrahim Yilmaz
    • 2
  • Alaaddin Çukurovali
    • 3
  1. 1.Department of Physics, Faculty of Arts and SciencesOndokuz Mayis UniversityKurupelitTurkey
  2. 2.Department of Chemistry, Faculty of ScienceKaramanoglu Mehmetbey UniversityKaramanTurkey
  3. 3.Department of Chemistry, Faculty of ScienceFirat UniversityElaziğTurkey

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