Molecular and Electronic Analysis of (7-Chloro-2-oxo-2H-chromen-4-yl)-methyl diethylcarbamodithioate by DFT and HF Calculations

The molecular geometry and vibrational frequencies of (7-chloro-2-oxo-2H-chromen-4-yl)-methyl diethylcarbamodithioate in the ground state have been calculated by using the Hartree-Fock and density functional theory methods (B3LYP and B3PW91) with 6-311++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray data. The calculated vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. To investigate the nonlinear optics properties of the title compound, the polarizability and the first hyperpolarizability are calculated using the density functional B3LYP method. The predicted nonlinear optical properties of the title compound are greater than ones of urea. To determine conformational flexibility, molecular energy profile of the title compound is obtained by B3LYP calculations with respect to selected degree of torsional freedom, which is varied from -180 degrees to +180 degrees in steps of 10 degrees. Besides, molecular electrostatic potential, natural bond orbitals, natural atomic charges, frontier molecular orbitals, and several thermodynamic properties are performed by the density functional theory methods.