Journal
DALTON TRANSACTIONS
Volume 43, Issue 30, Pages 11658-11666Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4dt00646a
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Funding
- National Natural Science Foundation of China [21373023, 21072018]
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This work studied the bent and planar structures of M2N2 cores of a series of dinuclear early transition-metal complexes (M = Zr, Hf, Nb, Ta, Mo and W) containing a side-on bridging dinitrogen ligand using DFT method. The calculated results propose three key factors favoring a bent structure: (1) the availability of a single electron in the metal centers which leads to the bonding interaction between two metal atoms, (2) no remarkable steric effect around the metal centers, and (3) the cis conformation of the ligands in the dinitrogen dinuclear complexes. In addition, the bent and planar structures of M2N2 could be transformed into each other if the steric hindrance was slight.
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