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The S RN 2 Pathway—A Mechanistic Alternative for Radicals in Polar Media?
Author(s) -
Zipse Hendrik
Publication year - 1994
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199419851
Subject(s) - radical , polar , monte carlo method , aqueous solution , chemistry , computational chemistry , nucleophile , nucleophilic substitution , chemical physics , physics , organic chemistry , catalysis , mathematics , statistics , astronomy
The calculated activation barrier is much lower for nucleophilic substitution reactions in radicals than for those with closed‐shell systems. Monte Carlo simulations of the studied model system (a) predict that this is valid for aqueous solution too. These results should therefore also be relevant for radical chemistry under physiological conditions.