Progress In Reaction Kinetics And Mechanism, ( ISI ), Volume (42), No (1), Year (2017-2) , Pages (44-51)

Title : ( DFT investigation of the kinetics and mechanism of the thermal decomposition of oxalic acid )

Authors: Mohammad Khavani Sariani , Mohammad Izadyar , azam jamsaz ,

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Density functional theory calculations with different functionals have been performed to investigate the kinetics and mechanism of the thermal decomposition of oxalic acid in the gas phase and in solution in aniline, N-methylaniline, quinoline and DMSO. Five major possible mechanisms for this reaction have been proposed. Comparison between the theoretical data and experimental results shows that in the most probable path of this reaction CO, CO 2 and H 2O are produced. Moreover, this reaction is a little faster in the gas phase than in solvents. Quantum theory of atoms in molecules analysis indicates that C–C and O–H bond formations in the transition states have a covalent nature, because the ratios of kinetic energy density to potential energy density at the corresponding bond critical points are smaller than 0.5. Based on natural bond orbital analysis, during transition state formation, the interaction energy between the lone pair of electrons of the oxygen atom and the π* molecular orbital of the critical C–O bond is reduced and solvents affect the charge transfer process.

Keywords

, thermal decomposition, oxalic acid, density functional theory, transition state,
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@article{paperid:1062206,
author = {Khavani Sariani, Mohammad and Izadyar, Mohammad and Jamsaz, Azam},
title = {DFT investigation of the kinetics and mechanism of the thermal decomposition of oxalic acid},
journal = {Progress In Reaction Kinetics And Mechanism},
year = {2017},
volume = {42},
number = {1},
month = {February},
issn = {1468-6783},
pages = {44--51},
numpages = {7},
keywords = {thermal decomposition; oxalic acid; density functional theory; transition state; solvent},
}

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%0 Journal Article
%T DFT investigation of the kinetics and mechanism of the thermal decomposition of oxalic acid
%A Khavani Sariani, Mohammad
%A Izadyar, Mohammad
%A Jamsaz, Azam
%J Progress In Reaction Kinetics And Mechanism
%@ 1468-6783
%D 2017

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