Do Anionic Gold Clusters Modify Conventional Hydrogen Bonds? The Interaction of Anionic Au-n (n=2-4) with the Adenine-Uracil Base Pair

作者：Martinez Ana^*

来源：Journal of Physical Chemistry A, 2009, 113(6): 1134-1140.

DOI：10.1021/jp809395a

Density functional approximation (B3LYP) calculations have been used in order to analyze the interaction of gold anionic clusters (Au-n with n = 2-4) with uracil ([uracil-Au-n](-1)), adenine ([adenine-Au-n](-1)), and the adenine-uracil base pair ([uracil-adenine-Au-n](-1)). It was found that there is only one stable isomer for [uracil-Au-2](-1) and [uracil-Au-3](-1), whereas there are two or more stable structures for [uracil-Au-4](-1), [adenine-Au-n](-1), and [uracil-adenine-Au-n](-1). For all these systems, nonconventional hydrogen bonds are formed. Strengthening the bond between anionic gold clusters and the nitrogen base pair weakens the conventional hydrogen bond of the adenine-uracil base pair. This destabilization is not very strong (2-4 kcal/mol) and is at the limits of calculations, but anionic gold clusters bound in between the uracil-adenine base pair indicate that gold anionic clusters may dissociate it. These results will be useful for further experimental studies and may be important for future applications.

• 出版日期2009-2-12