Solvent Effect On Electronic Transitions, Ph Effect, Theoretical Uv Spectrum, Homo Lumo Analysis Of 2,4-Dihydroxy-5- Fluoropyrimidine

The present study deals with the solvent effect on the electronic spectra of 2,4-dihydroxy-5fluoropyrimidine i.e, the effect of polar solvents are ethanol, methanol, and water has been studied on the electronic transitions of the title molecule both experimentally and theoretically. The homo lumo analysis has been studied. Theoretical calculations are made with the help of Gaussian 03 by using HF and density functional theory DFT/B3LYP with complete relaxation using 6-31++G(d,p) basis set. The variation of pH also has been discussed. The mulliken charges have been computed and discussed.