N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamic acid: X-ray structure, spectroscopic characterization and quantum chemical computational studies

The aim of this study is to present results of a detailed investigation of the title compound,N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamicacid (C21H26O3N2S). The compound was preparedin the laboratory and crystallized in the monoclinic space group P3 witha=b= 22.4066 (5) Å,c= 8.0744(2) Å,c= 120, andZ= 6. The molecule characterized by experimental methods such as1H NMR,13C NMR,IR and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies, gauge includingatomic orbital (GIAO)1H and13C NMR chemical shift values of the title compound in the ground state wasoptimized quantum chemistry methods(Hartree–Fock (HF) and density functional method (DFT) (B3LYP)with 6-31G(d,p) basis set). In order to identify low energy conformation, molecular energy profile of thetitle molecule was obtained by semi-empirical quantum chemistry method (AM1) calculations withrespect to a selected degrees of torsional freedom, which were varied from 180°to +180°in steps10°. In addition to the molecular electrostatic potential (MEP), frontier molecular orbital (FMO) and Mul-liken population analysis of the title compound were investigated by theoretical calculation results.