Abstract

The electronic structure of the hydrido species [H 2Rh 13(CO) 24] 3− containing H atoms inserted in square pyramidal holes is analyzed using DFT calculations. In particular, the covalent nature of the hydrogen-metal bonding is demonstrated, due to an effective interaction of the H orbitals with high-lying FMOs of the centered anti-cuboctahedral Rh 13 core. The position of the hydrogen atoms in the square pyramidal cavities is mainly governed by the arrangement of the carbonyl ligands tethered to the metallic square faces. In agreement with the structural data, DFT computations favors the isomer with the H atoms encapsulated in the cavities having the smallest number of bridging CO ligands.

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