Open AccessDensity Functional Theory Rate Calculation of Hydrogen Abstraction Reactions of N-Phenyl-α-naphthylamine Antioxidants
Author(s) -
J.P. Joly,
Ronald E. Miller
Publication year - 2017
Publication title -
industrial and engineering chemistry research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.878
H-Index - 221
eISSN - 1520-5045
pISSN - 0888-5885
DOI - 10.1021/acs.iecr.7b04073
Subject(s) - transition state theory , reaction rate constant , hydrogen atom abstraction , chemistry , density functional theory , transition state , computational chemistry , radical , solvation , thermodynamics , hydrogen , kinetics , transition of state , quantum , molecule , organic chemistry , catalysis , physics , quantum mechanics , coherent states
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