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- W2343230656 abstract "The reaction of formaldehyde and Isoleucine was studied using semi-empirical and density functional theory methods. Possible reactive sites are proposed and reaction mechanism postulated. It was found that the Isoleucine nitrogen attacks the carbonyl carbon of formaldehyde and forms a methylol intermediate that undergoes a condensation with another Isoleucine to produce a Methylenediisoleucine through a methylene bridge (cross-linking). The enthalpies of the reaction are -78.79 kJ/mol and -39.14kJ/mol for PM3 and DFT respectively also ΔSo and ΔGo, for the PM3 and DFT studies predicted. The reaction was found to be exothermic and second order." @default.
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- W2343230656 date "2016-04-30" @default.
- W2343230656 modified "2023-09-27" @default.
- W2343230656 title "PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine" @default.
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- W2343230656 doi "https://doi.org/10.13170/aijst.5.1.3838" @default.
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