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Quantum Dynamics of Gas‐Phase S N 2 Reactions
Author(s) -
Schmatz Stefan
Publication year - 2004
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200301043
Subject(s) - sn2 reaction , reaction dynamics , chemistry , polyatomic ion , chemical reaction , chemical physics , quantum dynamics , quantum chemistry , gas phase , molecule , quantum , transition state , reaction mechanism , potential energy surface , elementary reaction , nucleophilic substitution , computational chemistry , physics , quantum mechanics , kinetics , biochemistry , supramolecular chemistry , organic chemistry , stereochemistry , catalysis
Understanding the state‐resolved dynamics of elementary chemical reactions involving polyatomic molecules, such as the well‐known reaction mechanism of nucleophilic bimolecular substitution (S N 2), is one of the principal goals in chemistry. In this Review, the progress in the quantum mechanical treatment of S N 2 reactions in the gas phase is reviewed. The potential energy profile of this class of reactions is characterized by two relatively deep wells, which correspond to pre‐ and post‐reaction charge–dipole complexes. As a consequence, the complex‐forming reaction is dominated by Feshbach resonances. Calculations in the energetic continuum constitute a major challenge because the high density of resonance states imposes considerable requirements on the convergence and the energetic resolution of the scattering data. However, the effort is rewarding because new insights into the details of multimode quantum dynamics of elementary chemical reactions can be obtained.