PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine

PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine

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 inter...

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Main Authors: Umar Hamza, Adamu Uzairu, Muhammad S. Sallau, Stephen E. Abechi, Gideon A. Shallangwa
Format: Article
Language:English
Published: Syiah Kuala University 2016-04-01
Series:Aceh International Journal of Science and Technology
Online Access:http://jurnal.unsyiah.ac.id/AIJST/article/view/3838
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spelling doaj-e6842f9aabb447a2be845528b4cadcdc2020-11-24T22:35:19ZengSyiah Kuala UniversityAceh International Journal of Science and Technology2503-23482088-98602016-04-015110.13170/aijst.5.1.38383428PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and IsoleucineUmar Hamza0Adamu Uzairu1Muhammad S. SallauStephen E. AbechiGideon A. ShallangwaChemistry Department, Federal University of Education, Kano, Nigeria.Chemistry Department, Ahmadu Bello University, Zaria, NigeriaThe 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.http://jurnal.unsyiah.ac.id/AIJST/article/view/3838
collection DOAJ
language English
format Article
sources DOAJ
author Umar Hamza
Adamu Uzairu
Muhammad S. Sallau
Stephen E. Abechi
Gideon A. Shallangwa
spellingShingle Umar Hamza
Adamu Uzairu
Muhammad S. Sallau
Stephen E. Abechi
Gideon A. Shallangwa
PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine
Aceh International Journal of Science and Technology
author_facet Umar Hamza
Adamu Uzairu
Muhammad S. Sallau
Stephen E. Abechi
Gideon A. Shallangwa
author_sort Umar Hamza
title PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine
title_short PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine
title_full PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine
title_fullStr PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine
title_full_unstemmed PM3 and DFT Computational Studies of the Reaction Mechanism of Formaldehyde and Isoleucine
title_sort pm3 and dft computational studies of the reaction mechanism of formaldehyde and isoleucine
publisher Syiah Kuala University
series Aceh International Journal of Science and Technology
issn 2503-2348
2088-9860
publishDate 2016-04-01
description 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.
url http://jurnal.unsyiah.ac.id/AIJST/article/view/3838
work_keys_str_mv AT umarhamza pm3anddftcomputationalstudiesofthereactionmechanismofformaldehydeandisoleucine
AT adamuuzairu pm3anddftcomputationalstudiesofthereactionmechanismofformaldehydeandisoleucine
AT muhammadssallau pm3anddftcomputationalstudiesofthereactionmechanismofformaldehydeandisoleucine
AT stepheneabechi pm3anddftcomputationalstudiesofthereactionmechanismofformaldehydeandisoleucine
AT gideonashallangwa pm3anddftcomputationalstudiesofthereactionmechanismofformaldehydeandisoleucine
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