Synthesis, Spectral Characterization and Study of Electronic Properties of 5-(3,5-Difluoro-4-Hydroxy Phenyl)- 5,6,7,8-Tetrahydro-7-Thioxopyrimido [4,5-D]-Pyrimidine-2,4 (1h,3h)-Dione Using Density Functional Theory

Abstract

5-(3,5-difluoro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-7-thioxopyrimido[4,5-d]-pyrimidine-2,4(1H,3H)-dione (DTTP) compound have been synthesized. The structure of the compound was analysed and confirmed by UV, FT-IR, FT-Raman, NMR spectrum.  Quantum chemical calculations have been performed to compute molecular structure, atomic charges and electronic properties of the synthesized compound by using DFT/B3LYP/6-31G (d, p) level of theory.  The observed and theoretical wave numbers were analysed by means of potential energy distribution.  The hyperpolarizability value of the molecule is greater than standard urea, which was also confirmed by frontier molecular orbital analysis.  In addition, intra molecular hyperconjugative interactions were analysed by using natural bond orbital analysis.