Theoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrate

摘要

The molecular geometry and vibrational frequencies of melaminium acetate acetic acid solvate monohydrate in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of N-H...O and O-H...O types, and those bonds are calculated with HF and DFT method. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. In addition, calculated results are related to the linear correlation plot of computed data versus experimental geometric parameters and IR data.