Vibrational Spectroscopic Studies and Computational Study of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium 4-cyanobenzoate

Crystals of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium 4-cyanobenzoate are triclinic P-1 with a = 7.2920, b = 7.3680, c = 12.8640?, V = 644.84?3 and Z = 2. The IR spectrum of 2,4-diamino-6-methyl-1,3,5-triazin-1-ium 4-cyanobenzoate was recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G(d), B3PW91/6-31G(d) and B3LYP/6-31G(d) basis. The data obtained from vibrational wavenumber calculations with potential energy distribution analysis are used to assign vibrational bands obtained in infrared spectroscopy of the studied molecule. Intense hydrogen-bonded network is present in the crystal structure of the complex with noticeable vibrational effects. The first hyperpolarizability and infrared intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The geometrical parameters of the title compound are in agreement with XRD crystal structure data. Second order perturbation theory analysis of fock matrix in NBO basis shows that the major charge transfer from triazine to benzoic acid is from the lone pair of oxygen to N-H bond participating in the hydrogen bond.