Prototropic tautomerism of 4-Methyl 1,2,4-Triazole-3-Thione molecule in solvent water medium: DFT and Car–Parrinello molecular dynamics study
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
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2. Proton transfer in the benzimidazolone and benzimidazolthione tautomerism process catalyzed by polar protic solvents;Progress in Reaction Kinetics and Mechanism;2019-05
3. Real Chemical States of the 3-Sulfur Derivative of 1,2,4-Triazole in Different Conditions: Complex Experimental and Theoretical Studies;The Journal of Physical Chemistry C;2017-04-21
4. Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solvent;Journal of Molecular Modeling;2016-09-29
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