Author's Name:	Richa Sharma & B.S.Yadav
Subject Area:	Science and Engineering
Subject	Chemical Engineering
Section	Research Paper

FTIR, FT-Raman, NBO, Hyperpolarizability, fluorinated pyrimidine.

The FT-IR and FT-Raman spectra of title compound have been made both experimentally and theoretically. Due to the importance of fluorinated pyrimidine compound, the study of molecular structure of title compound plays an important role in the relevant fields. The vibrational frequencies and intensities have been analysed with the help of Gaussian Programme using standard methods DFT/B3LYP and HF with 6-311++G(d,p) basis set with assignments. The homo and lumo analysis has been made using TD-SCF method with 6-311++G(d,p) basis set. The hyperconjugative interactions between the molecules has been evaluated by NBO analysis. The first order hyperpolarizability has been calculated under non linear optics investigation. The biomolecular activity of fluorinated compound has been discussed. The mulliken charges and NBO charges have been evaluated and correlated.