M2 delta-to-oxalate pi* conjugation in oxalate-bridged complexes containing M-M quadruple bonds
B E Bursten1, M H Chisholm, C M Hadad
1Department of Chemistry, Ohio State University, Newman and Wolfrom Laboratory, 100 W. 18th Avenue, Columbus, OH 43210-1185, USA.
Abstract:
The electronic structures of oxalate-bridged, quadruply-bonded dimolybdenum and ditungsten compounds have been investigated by a variety of computational methods employing density function theory (gradient corrected and time-dependent) which reveal the consequences of strong mixing of M2 delta and oxalate pi orbitals within extended chains and cyclic structures.
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