مشخصات پژوهش

In this work, interaction of adamantane and some of its derivatives with water molecule have been studied by density functional theory method. The derivatives of adamantane have included boron and nitrogen substituted molecules. Also intermolecular interactions including charge transfer and hydrogen bonding between diamondoids and water molecules have been investigated. The results show that the substitution of boron and nitrogen instead of carbon atom would improve the interactions between the considered derivatives and water molecule. The energy of the optimized diamondoid-water dimers, HOMO–LUMO energy levels and the binding energies as well as their variations with carbon–boron and carbon–nitrogen substitutions has been discussed.