Combined experimental and computational modeling studies on 3,5‐dimethyl‐pyrazole‐1‐carbodithioic acid benzyl ester

Abstract

AbstractThe title compound, 3,5‐Dimethyl‐pyrazole‐1‐carbodithioic acid benzyl ester, has been synthesized and structurally characterized by X‐ray single crystal diffraction, elemental analysis, IR spectra, and UV‐Vis spectrum. The crystal belongs to orthorhombic, space group P212121, with a = 5.3829(15), b = 11.193(3), c = 21.824(6) Å, V = 1315.0(6) Å3, and Z = 4. The molecules are connected via intermolecular C–H···N hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular C–H···S hydrogen bonds. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6‐31G(d) basis set. The time‐dependent DFT (TD‐DFT) calculations have been employed to calculate the electronic spectrum of the title compound, and the UV‐Vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6‐31G(d) level can well reproduce the structure of the title compound. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012