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Abstract
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This study discussed the prediction of tautomerization manner of the 1,4-
bis(methane sulfonyloxy)butane in chemical reactions with an excellent and
accurate quantum methods in gas phase. H transition and H migration for the
O-H to nearby C=S was theoretically elaborated. The thione tautomer isomer
structure formation was investigated as a novel work in recent years. The
accurate energy of optimized molecule structures in gas-phase was surveyed
by two basis sets of 6-31++G(d) and 6-31++G (d,p) to determine the best
reactivity in the biochemical and chemical media. According to the defined
computational results, the 1,4-bis(methane sulfonyloxy)butane has been
followed by three reactions. Activation and formation energy of reaction was
calculated and showed logical way to tautomerization manner. Three
predicted reactions state that dissociation of 1,4-bis(methane
sulfonyloxy)butane to alkene and sulfonyloxy functional groups is more
occruable than tautomer transition in chemical and biochemical media.
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