Investigation of Stability of Caffeine Dimer in Water Clusters: A quantum mechanical study

Pallewela, G.N.; Weerasinghe, S.; Dissanayake, D.

dc.contributor.author	Pallewela, G.N.
dc.contributor.author	Weerasinghe, S.
dc.contributor.author	Dissanayake, D.
dc.date.accessioned	2011-11-30T05:21:54Z
dc.date.available	2011-11-30T05:21:54Z
dc.date.issued	2011
dc.identifier.citation	Annual Research Proceedings, University of Colombo held on June 2011	en_US
dc.identifier.uri	http://archive.cmb.ac.lk:8080/xmlui/handle/70130/563
dc.description.abstract	The most stable conformation of caffeine dimer in gas phase has flat-dimer structure while the most probable (abundance) conformation is anti-parallel. A electronic structure calculation was preformed to investigate the most stable dimer conformation in water medium. It was found that when the number of water molecules increases the anti-parallel structure shows a greater stability and the process was found to be enthalpically driven
dc.language.iso	en	en_US
dc.publisher	University of Colombo	en_US
dc.title	Investigation of Stability of Caffeine Dimer in Water Clusters: A quantum mechanical study	en_US
dc.type	Research paper	en_US