Syntheses, spectral characterization, single crystal X‑ray diffraction and computational in gas and solid phases studies on chloro‑ acetic acid N′‑(2‑ hydroxy‑naphthalen‑ 1‑ylmethylene)‑ N‑ [4‑(3‑methyl‑3‑phenyl‑cyclobutyl)‑thiazol‑2‑yl]‑hydrazide

摘要

In this study, the molecular structure of single crystal containing Schiff bases has been characterized by X-ray diffraction,NMR, IR and UV‒Vis spectral techniques and compared with similar molecules in the literature. For the purposeof supporting X-ray results, geometric parameters and spectroscopic studies of the title compound were theoreticallyperformed by Hartree‒Fock and density functional theory methods. In addition, the title compound’s molecular energies,Mulliken‒ESP‒NPA‒Hirshfeld charges, molecular electrostatic potential surface, Frontier orbitals and thermodynamicproperties to elucidate intermolecular interactions were calculated. All the calculations in gas and solid phases were carriedout using Gaussian 09 and Quantum Espresso programs. It was found that the studies of X-ray are more compatiblewith the calculations made in the solid phase.