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On the Electrochromic Properties of Borepins: A Computational Prediction.

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.

SUBMITTER: De Simone BC 

PROVIDER: S-EPMC6645310 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature

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On the Electrochromic Properties of Borepins: A Computational Prediction.

De Simone Bruna Clara BC   Mazzone Gloria G   Marino Tiziana T   Russo Nino N   Toscano Marirosa M  

ACS omega 20180820 8

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 sugges  ...[more]

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