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Structure and Symmetry of the Benzene Cation
Author(s) -
Lindner Reiner,
Sekiya Hiroshi,
Beyl Bernhard,
MüllerDethlefs Klaus
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.199306031
Subject(s) - ring (chemistry) , symmetry (geometry) , benzene , ionization , ab initio , atomic physics , ab initio quantum chemistry methods , chemistry , ground state , ion , electron , molecular physics , planar , photoemission spectroscopy , x ray photoelectron spectroscopy , computational chemistry , physics , nuclear magnetic resonance , molecule , geometry , quantum mechanics , mathematics , computer graphics (images) , organic chemistry , computer science
The benzene cation is planar with D 6h symmetry in the ground state. This is the conclusion from its first photoelectron spectrum with fully resolved rotational lines (ZEKE photoelectron spectrum). The change in the ring structure on ionization deduced from the rotational parameters is less than predicted by ab initio calculations. The elongation of the ring bonds anticipated for the removal of an electron from a bonding orbital is only about 0.1% and thus approximately five times smaller than assumed from the calculations.