Abstract
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.
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