DFT computational modeling studies on 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one

Density functional calculations of the structure, atomic charges, molecular electrostatic potential and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one. The calculated results show that the carbonyl oxygen atom has bigger negative charges and the coordination ability of this atom will be changed in different solvents. The electronic properties (total energy, dipole moment, polarizability and first hyperpolarizability) of the title compound in solvent media were also examined using the B3LYP method with the 6-31G(d) basis set by applying the polarizable continuum model. The predicted nonlinear optical properties of the title compound are greater than ones of urea. The changes of thermodynamic properties from the monomers to title compound with the temperature ranging from 200 K to 450 K have been obtained using the statistical thermodynamic method. At 298.15 K the change of Gibbs free energy for the formation reaction of the title compound is 28.575 kJ/mol. The title compound can not be spontaneously produced from the isolated monomers at room temperature. In addition, natural bond orbital and frontier molecular orbital analysis of the title compound were performed using the B3LYP/6-31G(d) method.