Theoretical study of cytosine-Al, cytosine-Cu and cytosine-Ag (neutral, anionic and cationic)

The Journal of Physical Chemistry. a
Marco-Vinicio Vázquez, Ana Martínez

Abstract

The binding of cytosine to Al, Cu and Ag has been analyzed using the hybrid B3LYP density functional theory method. The three metals all have open shell electronic configuration, with only one unpaired valence electron. Thus it is possible to study the influence of electronic configuration on the stability of these systems. Neutral, cationic and anionic systems were analyzed, in order to assess the influence of atomic charge on bond formation. We argue that in the case of anions, nonconventional hydrogen bonds are formed. It is generally accepted that the hydrogen bond A-H...B is formed by the union of a proton donor group A-H and a proton acceptor B, which contains lone-pair electrons. In this study, we found that in the case of (Cu-cytosine)(-1) and (Ag-cytosine)(-1), N-H...Cu and N-H...Ag bonds are geometrically described as nonconventional hydrogen bonds. Their binding energies fall within the range of -20.0 to -55.4 kcal/mol (depending on the scheme of the reaction) and thus they are classified as examples of strong (>10 kcal/mol) hydrogen bonds.

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Sep 14, 2007·The Journal of Physical Chemistry. a·Marco-Vinicio Vazquez, Ana Martínez

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Citations

May 28, 2013·Journal of Molecular Modeling·Hongqi AiKwaichow Chan
Jun 13, 2015·Physical Chemistry Chemical Physics : PCCP·Matias BerdakinGustavo A Pino
Feb 20, 2016·Physical Chemistry Chemical Physics : PCCP·Juehan GaoJos Oomens
Jun 23, 2011·Physical Chemistry Chemical Physics : PCCP·Rubicelia Vargas, Ana Martínez
Feb 20, 2008·The Journal of Physical Chemistry. a·Job Valdespino-Saenz, Ana Martínez
Sep 19, 2008·The Journal of Physical Chemistry. a·Ana MartínezJ V Ortiz
Sep 6, 2017·The Journal of Physical Chemistry. a·Younes Valadbeigi, Jean-François Gal

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