Abstract
Theoretical studies examining a series of binuclear transition metal pentazolides Rh2(N5)4 predict paddle wheel type structures with very short metal–metal distances. Natural bonding orbital analysis indicated that the bonding between the metal atom and the five-membered ring is predominantly ionic for Rh2(N5)4 species, and a high-order metal–metal multiple bonding exists between the two metal atoms. In addition, the presence of the delocalized π orbital plays an important role in the stabilization of Rh2(N5)4. Nucleus independent chemical shift values confirm that the planar N5− exhibits aromaticity. The dissociation energies into mononuclear fragments are predicted for Rh2(N5)4.
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