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Issue 15, 2015
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Nanohydration of uracil: emergence of three-dimensional structures and proton-induced charge transfer

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Abstract

Stepwise hydration of uracil has been theoretically revisited using different methods ranging from classical force fields to quantum chemical approaches. Hydration initially begins within the uracil plane but proceeds at four molecules into three-dimensional configurations or even water clusters next to the nucleobase. The relative stability between the various structures is significantly affected by zero-point energy and finite temperature (entropy) effects and also gives rise to markedly different responses to an excitation by an impinging high-energy proton. In particular, charge transfer to the molecular complex is dramatically altered in collisions toward the coating cluster but barely modified for peripheral hydration patterns.

Graphical abstract: Nanohydration of uracil: emergence of three-dimensional structures and proton-induced charge transfer

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Publication details

The article was received on 30 Jan 2015, accepted on 16 Mar 2015 and first published on 16 Mar 2015


Article type: Communication
DOI: 10.1039/C5CP00611B
Citation: Phys. Chem. Chem. Phys., 2015,17, 9629-9633
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    Nanohydration of uracil: emergence of three-dimensional structures and proton-induced charge transfer

    M. Bacchus-Montabonel and F. Calvo, Phys. Chem. Chem. Phys., 2015, 17, 9629
    DOI: 10.1039/C5CP00611B

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