Some acetylpenicillamines – DFT treatment
Abstract
Presently, N-, O- and S-acetyl-substituted penicillamines have been considered within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Some of the species have isomeric and some diasteromeric relationship with each other. N-acetylpenicillamine has some medical use as a chelating agent for many metal poisoning cases such as mercury, copper etc. (Wilson’s disease is to be mentioned). The presently collected data have revealed that 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 UV-VIS spectra. Many data obtained are dictated not only by the gross and fine topological factors but also the configuration of the species considered.
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References
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