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Journal of Chemical Crystallography

, Volume 42, Issue 8, pp 897–904 | Cite as

X-Ray Diffraction and Theoretical Approach to the Molecular Structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide

  • Betül YılmazEmail author
  • Hanife Saraçoğlu
  • Nezihe Çalışkan
  • Ibrahim Yilmaz
  • Alaaddin Cukurovali
Original Paper

Abstract

The title molecule (I), (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C22H22N4O3), was synthesized and characterized by IR spectroscopy and single-cyrstal X-ray diffraction. The compound cyrstallizes in the triclinic space group P−1. In addition, 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) and B3LYP/6-31G(d) methods. Molecular electrostatic potential of the compound was also performed by the theoretical method.

Graphical Abstract

The compound (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C22H22N4O3), was characterized by IR spectroscopy, single-cyrstal X-ray diffraction and results compared with quantum chemical calculations.

Keywords

X-ray structure determination DFT and HF calculation B3LYP IR spectrum 

Notes

Acknowledgments

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 2012

Authors and Affiliations

  • Betül Yılmaz
    • 1
    Email author
  • Hanife Saraçoğlu
    • 2
  • Nezihe Çalışkan
    • 1
  • Ibrahim Yilmaz
    • 3
  • Alaaddin Cukurovali
    • 4
  1. 1.Department of Physics, Faculty of Arts and SciencesOndokuz Mayis UniversityKurupelit, SamsunTurkey
  2. 2.Department of Middle Education, Educational FacultyOndokuz Mayis UniversityKurupelit, SamsunTurkey
  3. 3.Department of Chemistry, Faculty of ScienceKaramanoglu Mehmetbey UniversityKaramanTurkey
  4. 4.Department of Chemistry, Faculty of ScienceFirat UniversityElazigTurkey

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