Experimental and Quantum Chemical Calculational Studies on N-[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-Yl]-N'-Pyridin-3ylmethylene- Hydrazine

Abstract

The title molecule, N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N'- pyridin-3ylmethylene- hydrazine (C <inf>20</inf> H <inf>20</inf> N <inf>4</inf> S <inf>1</inf>), 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. © 2011 Wiley Periodicals, Inc. Copyright © 2011 Wiley Periodicals, Inc.