Unfurling Anion-π Interactions Involving Graphynes

Abstract

Ever since the inception of anion-π interactions, their nature and functional relevance have intrigued researchers. We address the twin challenge of elucidation of the role of extended conjugation and design of all-carbon neutral anion receptors by computations on the anion-π complexes of the halide ions with graphynes. Leveraging on the extended π-conjugation effects, we unfurl the functional relevance of graphynes as anion receptors using descriptors such as electrostatic potential, quadrupole moments, molecular polarizabilities and binding energies. Further, employing natural energy decomposition analysis, we assert that anion-π interactions are not merely dominated by electrostatic interactions. The polarization components do indeed play a crucial role in governing the binding of the anions to the graphynes.

Keywords: anion-π interaction; electrostatic potential; graphdiyne; graphyne; natural energy decomposition analysis.