Effect of zinc(+2) on some stereoisomers of penicillanic acid – A DFT study
Abstract
Presently, some penicilloic acid stereoisomers/tautomers and then their interactions with zinc cation have been investigated within the constraints of density functional theory (DFT) theory at the level of B3LYP/6-31++G(d,p). Various data have been collected. The optimized structures of them 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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