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Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studies
Author(s) -
Schleder Gabriel R.,
Fazzio Adalberto,
Arantes Jeverson T.
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24899
Subject(s) - autoxidation , covalent bond , chemistry , electronic structure , density functional theory , chemical bond , computational chemistry , bond energy , bond length , bond order , chemical physics , molecule , organic chemistry
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 O 2 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.