IR and Raman spectra with Gaussian-09 molecular analysis of some other parameters and vibrational spectra of 5-fluoro-uracil
Recorded IR and Raman spectra of 5-fluoro-uracil have been analyzed with the carried out theoretical computation by Gaussian-09 [DFT/B3LYP/6-311 ++G**] and GAR2PED software. In the assignment of fundamental modes, the GAR2PED software has been used to calculate the PEDs. HOMO–LUMO energy gap study supports the possibility of charge transfer in biomolecule. Electrostatic potential plotting with iso-surface plot and the mappings of electron density with molecular electrostatic potential have been made for the concept of charge distribution in molecules as the sites of nucleophilic reactions and electrophilic effect. The DFT calculations have been employed to yield the atomic polarizability tensor charges, Mulliken atomic charges, molecular structure and thermodynamic functional properties of the biomolecule. The assignment has been made in the two species for the normal mode of the fluoro group substituent on pyrimidine ring.