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Title: | nteraction between Small Gold Clusters and Nucleobases: A Density Functional Reactivity Theory Based Study |
Authors: | Roy, Ram Kinkar |
Keywords: | Chemistry Nucleobases Gold Metal clusters |
Issue Date: | 17-Jul-2015 |
Publisher: | ACS |
Abstract: | The thermodynamic and kinetic aspects associated with the interaction of small gold clusters (Aun, where n = 3–6) with nucleobases are assessed using a density functional reactivity theory based comprehensive decomposition analysis of stabilization energy scheme. It is observed that the trend of interaction between Aun clusters and nucleobases follows the order G > A > C > T > U. Also, the Watson–Crick base pair GC interacts with Aun clusters more preferably than that of the AT pair. The observed trend is further supported by conventional binding energy and transition-state calculations at B3PW91 and MP2 levels. |
URI: | https://pubs.acs.org/doi/10.1021/acs.jpcc.5b04948 http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2723 |
Appears in Collections: | Department of Chemistry |
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