Theoretical study of folic acid and derivatives conjugated with Thymine through Density functional theory

The Geometry optimized has been investigated at ground state, B3LYP, 6-311G basis sets with density functional theory (DFT). Theoretical characteristics, like as shape and the HOMO-LUMO gap determined by DFT simulations, help the discovery of donating sites. Global reactivity characteristics of folic acid at the B3LYP/6-311G level have been computed in this work. The global reactivity descriptors include global softness (S), global hardness (η), global affinity (A), ionization potential (I), electro negativity (χ), chemical potential (μ), global electrophilicity index (ω), and global hardness (η). Theoretical spectrograms for the UV and IR spectrum were also constructed at B3LYP values.