Geometrical Isomerism and Stability of Mono- and Dichalcogenide Analogs of Carbamic Acid H_2NC(=X)YH (X, Y = O, S, Se)
Access this Article
Search this Article
Activation barriers for geometrical isomerism and tautomerization have been studied for carbamic acid and its mono- and dichalcogenide analogs at B3LYP/6-31+G<SUP>*</SUP>, MP2/6-31+G<SUP>*</SUP>, 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.
- Bull. Chem. Soc. Jpn.
Bull. Chem. Soc. Jpn. 79(12), 1869-1875, 2006-12-15
The Chemical Society of Japan