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Response to the Comment on “The Interplay between Steric and Electronic Effects in S N 2 Reactions”
Author(s) -
Fernández Israel,
Frenking Gernot,
Uggerud Einar
Publication year - 2010
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200903569
Subject(s) - steric effects , pauli exclusion principle , energy (signal processing) , computational chemistry , electronic effect , term (time) , theoretical physics , chemistry , chemical physics , physics , quantum mechanics , stereochemistry
Only by allowing full geometry optimization for all energy points along the reaction coordinates does it become possible to perform a meaningful analysis of the variation of the various energy terms during a chemical reaction. Great care should also be taken in the definitions of the energy terms, and only Pauli repulsion should be included in the steric interaction term.