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Journal > Aceh International Journal of Science & Technology > PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine

 

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Aceh International Journal of Science & Technology
Vol 5, No 1 (2016): January - April 2016
PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine
Article Info   ABSTRACT
Published date:
30 Apr 2016
 
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.
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