Synthesis, characterization, and theoretical studies on N′-furan-2ylmethylene-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic acid hydrazide

ABSTRACT

The title compound, N′-furan-2ylmethylene-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-Chloro-acetic acid hydrazide (abbreviated as NNCA), has been synthesized and characterized by elemental analysis, IR, ¹H and ¹³C NMR, UV and X-ray single-crystal diffraction. Density function theory (DFT) calculations at the B3LYP/6–31G(d) and 6–31G(d,p) levels for optimized geometries and electronic transition spectra have been performed. İn consequence of computing committed for the title compound, the vibrational analysis, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), theoretical conformational analyses combining molecular mechanics and thermodynamic properties at different temperatures have been obtained.

Keywords:

• Crystal structure
• Hartree–Fock
• thermodynamic properties
• vibrational assignment and NMR spectroscopy; density functional method

Acknowledgment

This study was supported financially by the Research Centre of Ondokuz Mayıs University (project No: F-461).