Density Functional Theory Study of 1, 4-Bis(methane sulfonyloxy)butane Tautomerization Mechanism as Anticancer DrugJournal: Journal of Medicinal and Chemical Sciences (Vol.4, No. 1)
Publication Date: 2021-01-01
Authors : Razieh Razavi;
Page : 53-59
Keywords : busulfan; Theoretical Calculation; Tautomer; Reactivity; Stability energy; anticancer drug;
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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