Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies

Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies
Jeverson T. Arantes, Adalberto Fazzio, Gabriel R. Schleder
A structure that can self-heal under standard conditions is a challenge faced nowadays and is one of the most promising areas in smart materials science. This can be achieved by dynamic bonds, of which diarylbibenzofuranone (DABBF) dynamic covalent bond is an appealing solution. In this report, we studied the DABBF bond formation against arylbenzofuranone (ABF) and O2 reaction (autoxidation). Our results show that the barrierless DABBF bond formation is preferred over autoxidation due to the charge transfer process that results in the weakly bonded superoxide. We calculated the electronic and structural properties using total energy density functional theory. © 2017 Wiley Periodicals, Inc. Obtaining a material that can self-heal under ambient conditions is a great promise and challenge in smart materials science. This can be achieved by a special class of bonds called dynamic bonds. From these, diarylbibenzofuranone (DABBF) dynamic covalent bond is an appealing solution, but it cannot react with oxygen or it will not show self-healing behavior. Here, using density functional theory, we study the DABBF bond formation against oxidation.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24899

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