Interaction between Small Gold Clusters and Nucleobases: A Density Functional Reactivity Theory Based Study

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DC Field	Value	Language
dc.contributor.author	Roy, Ram Kinkar	-
dc.date.accessioned	2021-10-12T11:32:30Z	-
dc.date.available	2021-10-12T11:32:30Z	-
dc.date.issued	2015	-
dc.identifier.uri	https://pubs.acs.org/doi/10.1021/acs.jpcc.5b04948	-
dc.identifier.uri	http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2724	-
dc.description.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.	en_US
dc.language.iso	en	en_US
dc.publisher	ACS	en_US
dc.subject	Chemistry	en_US
dc.subject	Nucleobases	en_US
dc.subject	Gold	en_US
dc.subject	Metal clusters	en_US
dc.subject	Energy	en_US
dc.title	Interaction between Small Gold Clusters and Nucleobases: A Density Functional Reactivity Theory Based Study	en_US
dc.type	Article	en_US
Appears in Collections:	Department of Chemistry

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