Comparison of hypoelectronic deltahedral ditechnetaboranes having eight to twelve vertices with their rhenium analogues: Examples of polyhedral surface metal–metal multiple bonds

Polyhedron ◽  
2013 ◽  
Vol 60 ◽  
pp. 151-157 ◽  
Author(s):  
Alexandru Lupan ◽  
R. Bruce King
Keyword(s):  
Polyhedral Surface ◽  
Multiple Bonds ◽  
Metal Metal ◽  
Surface Metal

Characterizations of Novel Binuclear Transition Metal Polynitrogen Compounds: M2(N5)4 (M=Co, Rh and Ir)

2014 ◽  
Vol 924 ◽  
pp. 233-252 ◽  
Author(s):  
Li Hong Tang ◽  
Hui Bin Guo ◽  
Qian Shu Li ◽  
Jin Hui Peng ◽  
Jun Jie Gu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Nbo Analysis ◽  
High Order ◽  
Multiple Bonds ◽  
Dissociation Energies ◽  
Nucleus Independent Chemical Shift ◽  
Metal Atoms ◽  
Metal Metal ◽  
Natural Bonding Orbital ◽  
Polynitrogen Compounds

Theoretical studies on a series of binuclear transition metal pentazolides M2(N5)4(M=Co, Rh and Ir) predict Paddlewheel-type structures with very short metal-metal distances suggesting high-order metal-metal multiple bonds. Natural Bonding Orbital (NBO) analysis have indicated that the bonding between the metal atom and the five-membered ring is predominantly ionic for each M2(N5)4species, 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 this metal-polynitrogen species. Nucleus independent chemical shift (NICS) values confirm that the planar N5exhibits aromaticity in these M2(N5)4species. The values of NICS(0.0), NICS(0.5) and NICS(1.0) for Co2(N5)4are larger than those of the other two M2(N5)4species (M=Rh and Ir), with the order of Co2(N5)4>Rh2(N5)4>Ir2(N5)4. The dissociation energies into Mononuclear Fragments for M2(N5)4(M=Co, Rh and Ir) are predicted to be 82.9 (85.7), 139.9 (113.2), and 155.1 (149.7) kcal/mol, respectively. However, the dissociation energies for the loss of one pentazolato group from the M2(N5)4analysis have indicated that the Co2(N5)4is relatively higher at ~40 kcal/mol. Thermochemistry suggests Co2(N5)4to be a viable species.

Vanadium–iron complexes featuring metal–metal multiple bonds

2013 ◽  
Vol 4 (9) ◽  
pp. 3557 ◽  
Author(s):  
Subramaniam Kuppuswamy ◽  
Tamara M. Powers ◽  
Jeremy P. Krogman ◽  
Mark W. Bezpalko ◽  
Bruce M. Foxman ◽  
...  
Keyword(s):  
Iron Complexes ◽  
Multiple Bonds ◽  
Metal Metal ◽  
Vanadium Iron
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