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DFT calculations were used to analyze the electronic structures of 15 mono- and dicarbonyl rhodium(I) complexes with bidentate O,O-, N,N-, and N,O-donor ligands. The characteristics describing the metal-CO bond (bond length and spin-spin coupling constant J(CRh)) were found to depend on which of the donor atoms (N or O) is trans to the carbonyl group. Because of this, the trans-effect transmitted along the σ-bonds can be judged from the values of these characteristics. The characteristics whose values are determined by the populations of the π-antibonding orbitals of the CO groups primarily depend on the cis-partners in the coordination sphere.
Original language | English |
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Pages (from-to) | 800-808 |
Number of pages | 9 |
Journal | Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya |
Volume | 33 |
Issue number | 11 |
DOIs | |
State | Published - Nov 2007 |
ID: 11893027