|
Abstract
|
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.
|