Abstract
Abstract Activation barriers for geometrical isomerism and tautomerization have been studied for carbamic acid and its mono- and dichalcogenide analogs at B3LYP/6-31+G*, MP2/6-31+G*, and G2MP2 theoretical levels. The studies indicate that carbamic acid with higher chalcogen prefers chalcogen at the chalcogenol position. Proton affinities, gas-phase acidities and atomic charges for these molecules have also been evaluated. Unimolecular, bimolecular, and two-step pathways for the decomposition of carbamic acid and its analogs are also analyzed, from which it was concluded that the two step mechanism is the more plausible pathway.
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