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Origins of non‐perfect synchronization in the lowest energy path of the identity proton transfer reaction of allyl anion + propene: a VBSCF study
Author(s) -
Harris Nathan,
Wei Wu,
Saunders William H.,
Shaik Sason
Publication year - 1999
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199903)12:3<259::aid-poc153>3.0.co;2-h
Subject(s) - delocalized electron , chemistry , propene , proton , ion , path (computing) , identity (music) , computational chemistry , carbon fibers , resonance (particle physics) , chemical physics , photochemistry , atomic physics , organic chemistry , catalysis , quantum mechanics , physics , computer science , acoustics , programming language , materials science , composite number , composite material
Direct computational evidence is presented that the lag in delocalization at the transition state in proton transfers from carbon acids yielding delocalized anions provides the lowest energy path. It does not, contrary to a common assumption, deprive the transition structure of all resonance stabilization that could otherwise lower the barrier. Copyright © 1999 John Wiley & Sons, Ltd.