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4c/3e Radical Cations with Cage‐Directed Configurations
Author(s) -
Gescheidt Georg,
Herges Rainer,
Neumann Helfried,
Heinze Jürgen,
Wollenweber Markus,
Etzkorn Markus,
Prinzbach Horst
Publication year - 1995
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.199510161
Subject(s) - radical ion , cycloaddition , chemistry , ab initio , ab initio quantum chemistry methods , computational chemistry , cage , crystallography , ion , photochemistry , catalysis , combinatorics , mathematics , organic chemistry , molecule
The one‐electron oxidation of ( iso )[2.2.1.1]pagodanes leads to nonclassical 4c/3e radical cations of different persistence (min vs. h), as revealed by cyclic voltammetric and ESR studies as well as ab initio calculations. These radical cations with a “tight” (cyclobutanoid, 1 •+ ) and an “extended” (π‐complex, 2 •+ ) configuration represent definite points on the D 2h reaction coordinate of the [2 + 1] cycloaddition. Distances are given below in Å.