First-Principles study on proton transfer in triazole molecules

Yakin, Khusnul (2024) First-Principles study on proton transfer in triazole molecules. First-Principles study on proton transfer in triazole molecules, 856 (141582). pp. 1-7. ISSN 0009-2614

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Abstract

Triazole can be used as an effective proton carrier because it has one proton donor and two proton acceptors. Density functional theory calculations were performed to explore the proton transfer mechanism of the triazole molecules in gas and solvents. We employed implicit solvent method to analyze the increase of proton donor–acceptor distance (PDAD) in proton transfer mechanism. The solvents reduce the relative energy in tautomers of 1,2,4-triazole molecules, and their protonated form. Proton transfer occurs only at symmetric pairs in the gas, small PDAD, whereas proton transfer in an asymmetric pair is possible in solvents as the PDAD increases.

Item Type:	Journal Article
Keywords:	TriazoleTautomersDensity functional theoryProton transferSolvent effect
Subjects:	01 MATHEMATICAL SCIENCES > 0102 Applied Mathematics > 010207 Theoretical and Applied Mechanics 01 MATHEMATICAL SCIENCES > 0103 Numerical and Computational mathematics > 010399 Numerical and Computational Mathematics not elsewhere classified 01 MATHEMATICAL SCIENCES > 0105 Mathematical Physics > 010505 Mathematical Aspects of Quantum and Conformal Field Theory, Quantum Gravity and String Theory 02 PHYSICAL SCIENCES > 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics > 020201 Atomic and Molecular Physics 02 PHYSICAL SCIENCES > 0206 Quantum Physics > 020603 Quantum Information, Computation and Communication
Divisions:	Faculty of Mathematics and Sciences > Department of Physics
Depositing User:	Khusnul Yakin
Date Deposited:	02 Feb 2026 13:26

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