Marcus Analysis of Ambident Reactivity

A better approach to ambident reactivity: The principle of hard and soft acids and bases (HSAB) cannot rationalize the reactivities of even the prototypical ambident nucleophiles shown in the picture. Marcus theory, which describes activation energies by a combination of intrinsic and thermodynamic...

Full description

Saved in:
Bibliographic Details
Published in:Angewandte Chemie (International ed.) 2010-07, Vol.49 (30), p.5165-5169
Main Authors: Breugst, Martin, Zipse, Hendrik, Guthrie, J. Peter, Mayr, Herbert
Format: Article
Language:English
Subjects:
ab initio calculations
computational chemistry
Marcus theory
nucleophilic substitution
transition states
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A better approach to ambident reactivity: The principle of hard and soft acids and bases (HSAB) cannot rationalize the reactivities of even the prototypical ambident nucleophiles shown in the picture. Marcus theory, which describes activation energies by a combination of intrinsic and thermodynamic terms, is a superior alternative.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201001574