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Cover Image, Volume 117, Issue 6
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25246
Subject(s) - cover (algebra) , hydrogen atom abstraction , abstraction , path (computing) , intramolecular force , computer science , chemistry , volume (thermodynamics) , hydrogen , physics , stereochemistry , thermodynamics , philosophy , organic chemistry , programming language , mechanical engineering , engineering , epistemology
Bisphenol‐Fs (BPFs) are the rawmaterials of epoxy and phenolic resins. A detailed computational investigation on the reactions between radical HO? and BPFs, which play a role of the initial pyrolysis of BPFs, is presented by Cheng Bian et al. in article e25342. The devilish HO˙ can attack BPF from multiple positions and over 80 addition and hydrogen‐abstraction paths could be computationally verified for the reaction. The conformational isomerismand the intramolecular interactions of BPFs influence the reaction barriers for the various path and determine the primary products distribution. (DOI: 10.1002/qua.25342 )