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Magnetic Properties of Aromatic Transition States: The Diels–Alder Reactions
Author(s) -
Herges Rainer,
Jiao Haijun,
von Ragué Schleyer Paul
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.199413761
Subject(s) - cyclopentadiene , diels–alder reaction , aromaticity , ab initio , transition state , reaction coordinate , ethylene , alder , chemistry , computational chemistry , molecule , organic chemistry , catalysis , ecology , biology
Changes in magnetic properties along the reaction coordinate of the Diels–Alder reactions of ethylene with butadiene and cyclopentadiene were computed ab initio with the IGLO method. Evidence for the aromaticity of the transition structures is provided by exalted magnetic susceptibilities and anisotropies, as well as chemical shift anomalies.