Model of B9N9 Response under External Electric Field: Geometry, Electronic Properties, Reaction Activity

Abstract

In this paper, we performed the ωB97XD/def2-TZVP method with a density functional theory study on the boron–nitrogen (BN) analogues of cyclo[18]carbon. The geometric structure, polarization properties, and excitation effect were calculated in the presence of an external electric field (EEF). Furthermore, the dual descriptor and Fukui function matrices were employed to predict the tendency towards the electrophilic or nucleophilic reactions of B9N9 under varying EEF strengths. The results show that the application of an EEF will cause the cyclic structure of B9N9 to be considerably distorted towards an elliptical geometry, the polarization to increase, and the reactivity of B9N9 to enhance with the increase in the EEF strength. This is of great significance for further experimental exploration into the catalytic properties of BN fullerenes.