The electronic structure of “butterfly” Ru4(CO)12(RC2R) cluster complexes is discussed on the basis of He(I) PE spectroscopy and CNDO quantum mechanical calculations. The theoretical results contribute to the discussion of the PE data and provide novel insights into the alkyne-cluster bonding scheme. The most interesting feature emerging from this study is the different roles of the “hinge” and “wing” ruthenium atoms: the former are involved in both donation and back-donation with the alkyne, whereas the latter are primarily involved in the donation only. This gives rise to a particularly stable arrangement, because the two highly polarizable Ru3 triangles provide a mechanism for balancing the charges
The Alkyne-Cluster Interaction in a Ruthenium 'Butterfly' Acetylenic Carbonyl Complex. An UV-PES and Theoretical Study
GRANOZZI, GAETANO;BERTONCELLO, RENZO;
1983
Abstract
The electronic structure of “butterfly” Ru4(CO)12(RC2R) cluster complexes is discussed on the basis of He(I) PE spectroscopy and CNDO quantum mechanical calculations. The theoretical results contribute to the discussion of the PE data and provide novel insights into the alkyne-cluster bonding scheme. The most interesting feature emerging from this study is the different roles of the “hinge” and “wing” ruthenium atoms: the former are involved in both donation and back-donation with the alkyne, whereas the latter are primarily involved in the donation only. This gives rise to a particularly stable arrangement, because the two highly polarizable Ru3 triangles provide a mechanism for balancing the charges
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