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Gideon A. Shallangwa
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Agriculture, Biological Sciences & Forestry Chemical Engineering, Chemistry & Bioengineering Control & Systems Engineering Decision Sciences, Operations Research & Management Earth & Planetary Sciences

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PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine Umar Hamza; Adamu Uzairu; Muhammad S. Sallau; Stephen E. Abechi; Gideon A. Shallangwa
Aceh International Journal of Science and Technology Vol 5, No 1 (2016): April 2016
Publisher : Graduate Program of Syiah Kuala University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (414.101 KB) | DOI: 10.13170/aijst.5.1.3838

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.
Co-Authors Adamu Uzairu Muhammad S. Sallau Stephen E. Abechi Umar Hamza