KINETICS STUDIES ON THE TAUTOMERIC REACTION OF 4-AMINO-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE IN THE GAS PHASE: DFT AND CBS-QB3 METHODS USING TRANSITION STATE THEORY

KINETICS STUDIES ON THE TAUTOMERIC REACTION OF 4-AMINO-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE IN THE GAS PHASE: DFT AND CBS-QB3 METHODS USING TRANSITION STATE THEORY

ABSTRACT The isomerization reactions of the 4-amino-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione have been studied theoretically using density functional theory (DFT) along with various exchange-correlation functionals (B3LYP and M06-2x) as well as the benchmark CBS-QB3 quantum chemical approach....

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Bibliographic Details
Main Authors: Kazeminejad,Zahra, Shiroudi,Abolfazl, Pourshamsian,Khalil, Hatamjafari,Farhad, Oliaey,Ahmad Reza
Language:English
Published: Sociedad Chilena de Química 2019
Subjects:
Isomerization
Rate constant
Reaction mechanism
Chemical kinetics
DFT
NBO
Online Access:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072019000104290
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