Structural, vibrational (FT-IR and FT-Raman) and UV-Vis spectral analysis of 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea by DFT method.

The Fourier Transform Infrared (FT-IR) and FT-Raman spectra of 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea (TDZ) have been recorded and analyzed. The molecular structure and vibrational spectra (harmonic and anharmonic) of TDZ were calculated by the Density Functional Theory (DFT) method using the B3LYP function with 6-31G(d,p) as the basis set. A detailed interpretation of the Infrared and Raman spectra of TDZ was reported based on Potential Energy Distribution (PED). The first order hyperpolarizability (β(0)) of this novel molecular system and related properties (β, α(0) and Δα) were calculated using HF/6-31G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions and charge delocalization have been analyzed using Natural Bond Orbital analysis. The results show that charge in electron density in the σ(∗) and π(∗) antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of Intramolecular Charge Transfer (ICT) within the molecule. UV-Vis spectrum of the title molecule was recorded and the electronic properties such as HOMO and LUMO energies were determined by Time-Dependent Density Functional Theory approach.