Sandwiches of N-doped diamondoids and benzene via lone pair–cation and cation–pi interaction: a DFT study

Abstract

The current study advocates the feasibility of formation of sandwiches of N-doped diamondoids viz. adamantane, diamantane, triamantane, tetramantane and pentamantane with benzene bridged via alkali metals (Li⁺, Na⁺ and K⁺). The resultant sandwiches are stable enough and are held together via lone pair–cation and cation–pi interactions. The stability of the complexes is measured in terms of stabilization energy and the di-electric of the solvent medium imparts negative impact on the stability of the complexes. The complexation is exothermic in nature and is enthalpy as well as free energy driven.