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

Yilmaz B., Saraçoğlu H., Caliskan N., YILMAZ İ., ÇUKUROVALI A.

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, cilt.42, sa.8, ss.897-904, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 42 Sayı: 8
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1007/s10870-012-0333-6
  • Dergi Adı: JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.897-904
  • Anahtar Kelimeler: X-ray structure determination, DFT and HF calculation, B3LYP, IR spectrum, AB-INITIO, SPECTRA
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

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.