Preference of C2v symmetry in low-spin hexacarbonyls of rare earth and f elements
The structures and bonding of selected neutral M(CO)6 complexes (M = Sc, Y, La, Lu, Ac and U) have been studied by density functional theory calculations. The calculations revealed the prefer-ence of C2v symmetry and low-spin electronic state for most of these complexes. The relative sta-bility of the low-symmetry species increases gradually with the size of the M atom. The character-istic Oh hexa-coordinated structure is favored in the high-spin electronic state of the smaller M-s. Important advantages of the C2v vs Oh structures include larger charge transfer interactions in terms of transferred electrons as well as better steric conditions. Our joint experimental-theoretical analysis detected and confirmed the Oh structure of the Sc(CO)6 complex in cryogenic CO/Ar matrices.
KOVACS Attila;
KLOTZBÜCHER Werner;
2024-02-12
MDPI
JRC135405
2073-8994 (online),
https://www.mdpi.com/2073-8994/16/2/178,
https://publications.jrc.ec.europa.eu/repository/handle/JRC135405,
10.3390/sym16020178 (online),
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