Experimental and quantum chemical calculational studies on N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N '-pyridin-3ylmethylene-hydrazine

Saraçoğlu H., ÇUKUROVALI A.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, cilt.112, sa.16, ss.2775-2781, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 112 Sayı: 16
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1002/qua.23297
  • Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2775-2781
  • Anahtar Kelimeler: X-ray structure determination, IR spectra, NMR, DFT calculations, molecular electrostatic potential, HARTREE-FOCK, IN-VITRO, HYDRAZINE, METHODOLOGY, CYCLOBUTANE, DERIVATIVES, ALKYLATION, POTENTIALS, SPECTRA, LIVER
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The title molecule, N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N'-pyridin-3ylmethylene- hydrazine (C20 H20 N4 S1), was characterized by 1H-NMR, 13C-NMR, IR, UV-visible, and X-ray determination. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies and gauge including atomic orbital 1H- and 13C-NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock and density functional method (B3LYP) with 6-31G(d, p) basis set. The calculated results show that optimized geometries can well reproduce the crystal structural parameters. By using time-dependent density functional theory method, electronic absorption spectrum of the title compound has been predicted. (c) 2011 Wiley Periodicals, Inc.