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- W2491744575 abstract "The oxidative cyclization reaction of 5-chloro-2-nitroaniline via sodium hypochlorite to yield 5-chloro-benzofuroxan is investigated by the hybrid density functional theory (dft) b3lyp/6-31g(d,p) method. solvent effects are estimated with the polarizable continuum model (pcm) model to optimize structures. two possible stepwise pathways are proposed: (1) oxidization, hydrogen transfer, dehydration and cyclization, (2) hydrogen transfer, hydrogen rotation in imine, oxidation, dehydration, and cyclization; the former is a favored process with the lower activation barrier. our results show that the reaction in very nonpolar solutions such as ccl(4) has a lower activation barrier than for polar solutions such as ethanol. compared with the reaction of 2-nitroaniline via sodium hypochlorite, title reaction with the similar mechanism is more favored because of the lower activation barrier at the rate-determining step (rds)." @default.
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- W2491744575 date "2011-05-14" @default.
- W2491744575 modified "2023-09-24" @default.
- W2491744575 title "A Density Functional Theory Study of the Synthesis of 5-Chloro-benzofuroxan from 5-Chloro-2-nitroaniline" @default.
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