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

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