The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study

This study involves the intramolecular proton transfer (PT) process on a thymine nucleobase between N3 and O2 atoms. We explore a mechanism for the PT assisted by hexacoordinated divalent metals cations, namely Mg2+, Zn2+, and Hg2+. Our results point out that this reaction corresponds to a two‐stage...

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Bibliographic Details
Published in:	Journal of computational chemistry Vol. 38; no. 31; pp. 2680 - 2692
Main Authors:	Šebesta, Filip, Brela, Mateusz Z, Diaz, Silvia, Miranda, Sebastian, Murray, Jane S, Gutiérrez‐Oliva, Soledad, Toro‐Labbé, Alejandro, Michalak, Artur, Burda, Jaroslav V
Format:	Journal Article
Language:	English
Published:	United States Wiley Subscription Services, Inc 05.12.2017
Subjects:	Cations chemical potential Computational chemistry DFT Ions Ligands Mercury (metal) Molecular chemistry Nuclei proton transfer Protons Quantum mechanics reaction coordinate Thymine reaction coordinate proton transfer DFT chemical potential thymine
ISSN:	0192-8651, 1096-987X, 1096-987X
Online Access:	Get full text
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