On the Electrochromic Properties of Borepins: A Computational Prediction

ACS Omega. 2018 Aug 20;3(8):9556-9563. doi: 10.1021/acsomega.8b01288. eCollection 2018 Aug 31.

Abstract

The spectroelectrochemical features of some recently synthesized borepins have been predicted herein using the methods based on density functional theory. The computed electronic spectra of neutral, radical anion, and dianion species clearly suggest that these molecules can be used as new electrochromic materials. The excellent agreement with the available structural and absorption experimental data for the neutral systems made us confident for the results obtained for charged species and suggests their potential use as electrochromic materials.