Understanding the structure, reactivity and absorption spectra of borazine doped pillar[5]arene: A DFT study

Abstract

Pillar[5]arene and its derivatives act as useful complexing agents and find utility in various fields of chemistry. Effects of doping of borazine unit in pillar[5]arene with respect to its geometry, reactivity and spectroscopic properties are discussed in the light of density functional theory and density functional reactivity theory. Reactivity parameters namely energy of the HOMO, global hardness and chemical potential are used to explain the reactivity of the undoped and doped pillar[5]arene. Aromaticity of the chosen molecule is determined by Nucleus Independent Chemical Shift (NICS) calculations. Absorption spectra of the chosen molecules are analyzed using time dependent density functional theory. Results suggest enhanced stability of pillar[5]arene system upon doping with of borazine unit. Blue shifts in absorption spectra of pillar[5]arene systems upon such doping are also evident which is remarkable from the viewpoint of its opto-electronic utility.