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The Classical 2‐Norbornyl Cation Rigorously Defined Ab Initio
Author(s) -
von Ragué Schleyer Paul,
Sieber Stefan
Publication year - 1993
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.199316061
Subject(s) - 2 norbornyl cation , ab initio , computational chemistry , computation , ab initio quantum chemistry methods , state (computer science) , chemistry , physics , quantum mechanics , mathematics , stereochemistry , molecule , algorithm
Not a minimum, but a transition state –‐this result for the “classical” structure 1 of the 2‐norbornyl cation has now been shown rigorously by ab initio computations. Classical 1 is 13.6 kcal mol −1 less stable than the symmetrically bridged nonclassical minimum, and the computed NMR chemical shifts for it do not conform to the experimental data.