Molecular Structure and Vibrational and Chemical Shift Assignments of (4R)-5 by DFT and Ab Initio HF Calculations

Abstract

Elemental analyses, single crystal X-ray diffraction method, and 1H and 13C NMR spectral techniques are used to synthesize and characterize the crystal structure of 4-diethylamino-2-{[4-(3-methyl-3-phenylcyclobutyl)- thiazol-2-yl]-hydrazonomethyl}-phenol. In order to calculate the molecular geometry along with vibrational frequencies and the gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title crystal structure in the ground state, the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-311G(d,p) basis sets are utilized. The assignments of the vibrational frequencies are calculated with the help of the potential energy distribution (PED) analysis using the VEDA 4 software. Experimental data are used for comparison. The molecule contains C-H⋯O intra-inter-molecular interactions. © 2015 Pleiades Publishing, Ltd.