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[Al t Bu] − 6 : EPR Spectroscopic Evidence and Ab Initio Calculations
Author(s) -
Dohmeier Carsten,
Mocker Mario,
Schnöckel Hansgeorg,
Lötz Albert,
Schneider Uwe,
Ahlrichs Reinhart
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.199314281
Subject(s) - electron paramagnetic resonance , ab initio , octahedron , ab initio quantum chemistry methods , symmetry (geometry) , polyhedron , crystallography , ion , chemistry , computational chemistry , molecular physics , nuclear magnetic resonance , physics , crystal structure , molecule , mathematics , geometry , organic chemistry
An aluminum polyhedron with six equivalent Al atoms occurs in the radical anion [Al t Bu] − 6according to the EPR spectrum. Ab initio calculations reveal that the Al framework has a distorted octahedral structure with D 3d symmetry (picture shown on the right).