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.
On the Electrochromic Properties of Borepins: A Computational Prediction
De Simone, Bruna Clara
;Mazzone, Gloria
;Marino, Tiziana;Russo, Nino;Toscano, Marirosa
2018-01-01
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
