Effect of zinc cation on PABA – A DFT treatment
Abstract
p-Amino benzoic acid (PABA) should be considered a pseudo vitamin because it has no role in human nutrition. It is in fact, a chemical that bacteria use it a part of folic acid synthesis. So PABA should be considered as a vitamin for bacteria. The only substantiated use of it, is the best available sunscreen and has been included in almost in every suntan products. Presently, interaction of zinc cation with PABA have been investigated within the constraints of density functional theory (DFT) theory at the level of B3LYP/6-31++G(d,p). The collected data have revealed that the optimized structures of PABA and PABA+Zn+2 have exothermic heats of formation and favorable Gibbs free energy of formation values. They are thermally favored and electronically stable at the standard states. Various structural and quantum chemical data have been collected and discussed, including bond densities and time dependent density functional UV-VIS spectra.
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