Vibrational, Non-Linear Optical, Thermal And Energy Gap Studies On 4-(3-Bromophenyl)-2-Phenyl-1,3-Thiazole (BPPT): A Density Functional Theory Approach

Theoretical studies have been carried out on BPPT using DFT-B3LYP method using 6-311+G basis set. The geometrical
parameters of the title molecule, like bond length, bond angle and dihedral angles have been calculated and studied. The IR wavenumbers have been calculated theoretically using above mentioned method and are compared with the experimental IR wavenumbers. From this analysis, it can be seen that the vibrational frequencies obtained from B3LYP method are in good agreement with the experiment. Nonlinear optical properties like dipole moment, hyperpolarizabilities and thermal properties like rotational constants, zero point vibrational energies are calculated using the same methodology. The effect of temperature on various thermodynamic properties have been calculated theoretically and reported. The frontier molecular orbital studies have
been carried out to explain the charge transfer in title molecule.