Progress In Reaction Kinetics And Mechanism, ( ISI ), Volume (41), No (2), Year (2016-6) , Pages (205-213)

Title : ( A DFT Study On The Kinetics And Mechanism Of Cyclo-diglycine Thermal Decomposition Reaction In The Gas Phase )

Authors: Mohammad Khavani Sariani , Mohammad Izadyar , Aliyeh Mehranfar ,

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Theoretical investigation by employing the density functional theory has been performed on the kinetics and mechanism of cyclo-diglycine (piperazine-2,5-dione) thermal decomposition reaction in the gas phase. Five major possible paths have been proposed and analyzed. α-lactam, β-lactam, 4-imidazolidinone and smaller species such as HCNO, H2CNH, H2CCO, CO, H2 and HCN can be produced through these paths. Aziridine and HNCO production route is the best channel for this reaction from the energy point of view. Finally, according to the quantum theory of atoms in molecules, electron localization function, and localized orbital locator analyses, it was confirmed a concerted mechanism for the reaction and all critical bonds of the TSs have covalent character.

Keywords

, Cyclo-diglycine, Thermal decomposition, Kinetic, Mechanism, DFT, Density functional theory, Transition state, piperazine-2,
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@article{paperid:1056069,
author = {Khavani Sariani, Mohammad and Izadyar, Mohammad and Mehranfar, Aliyeh},
title = {A DFT Study On The Kinetics And Mechanism Of Cyclo-diglycine Thermal Decomposition Reaction In The Gas Phase},
journal = {Progress In Reaction Kinetics And Mechanism},
year = {2016},
volume = {41},
number = {2},
month = {June},
issn = {1468-6783},
pages = {205--213},
numpages = {8},
keywords = {Cyclo-diglycine; Thermal decomposition; Kinetic; Mechanism; DFT; Density functional theory; Transition state; piperazine-2; 5-dione},
}

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%0 Journal Article
%T A DFT Study On The Kinetics And Mechanism Of Cyclo-diglycine Thermal Decomposition Reaction In The Gas Phase
%A Khavani Sariani, Mohammad
%A Izadyar, Mohammad
%A Mehranfar, Aliyeh
%J Progress In Reaction Kinetics And Mechanism
%@ 1468-6783
%D 2016

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