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- W2048203493 abstract "The mechanism of the isomerization of nitrosomethane to formaldoxime catalyzed by neutral molecule ( H 2 O and HCOOH ) has been investigated at the level of B3LYP/6-311+G**. Calculated results indicate that the rearrangement from nitrosomethane to more stable trans-formaldoxime can proceed via two different reaction channels, but the favorable reaction pathway catalyzed by water and formic acid is different from the one in the catalyst-free reaction. It is more favorable that the tautomeric reaction involves the formation of cis-formaldoxime and a subsequent rotation about the N – O bond to form trans-formaldoxime in the catalyzed reaction. The activation energy of rate-determining step was reduced from 197.9 kJ/mol to 138.7 kJ/mol in the water-catalyzed reaction and 79.6 kJ/mol in the formic acid-catalyzed reaction, respectively, due to the catalysis of hydroxylic groups, but the catalysis of more acidic hydroxyl group in the latter system has been shown to be more efficient." @default.
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- W2048203493 date "2007-03-01" @default.
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- W2048203493 title "EXPLORING THE POTENTIAL ENERGY SURFACE OF THE CATALYZED ISOMERIZATION OF NITROSOMETHANE TO FORMALDOXIME" @default.
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- W2048203493 doi "https://doi.org/10.1142/s021963360700285x" @default.
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