Basis Set Effects in Density Functional Calculations on the Metal−Ligand and Metal−Metal Bonds of Cr(CO)5−CO and (CO)5Mn−Mn(CO)5

1996 ◽  
Vol 100 (14) ◽  
pp. 5690-5696 ◽  
Author(s):  
A. Rosa ◽  
A. W. Ehlers ◽  
E. J. Baerends ◽  
J. G. Snijders ◽  
G. te Velde
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Basis Set ◽  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds ◽  
Metal Ligand

Novel routes to heteronuclear metal clusters containing rhodium

1982 ◽  
Vol 308 (1501) ◽  
pp. 87-93 ◽  
Keyword(s):  
Similar Pattern ◽  
Metal Clusters ◽  
Frontier Orbitals ◽  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds ◽  
Metal Ligand

Logical methods for preparing small metal clusters with heteronuclear metal-metal bonds can be devised by appreciating the isolobal relationships that exist between certain metal ligand combinations and organic fragments. Thus the group W(CO) 2 (r|-C 5 H 5 ) has frontier orbitals of similar pattern to those of CH, while those of Rh(CO) (r|-C 5 Me 5 ) and CH 2 are also similar. This paper shows how such ideas have been employed to generate compounds with bonds between rhodium and other metals.

THE PECULIAR ELECTRONIC STRUCTURE OF THE DI-METALLOCENE: THE EVIDENCE FOR THE STABILITY AND THE CHARACTER OF METAL–METAL BOND

2006 ◽  
Vol 05 (spec01) ◽  
pp. 461-473 ◽  
Author(s):  
HONGMING WANG ◽  
CHUANLU YANG ◽  
BOSHUN WAN ◽  
KE-LI HAN
Keyword(s):  
Metal Atom ◽  
Density Functional ◽  
Covalent Bond ◽  
Nbo Analysis ◽  
Orbital Theory ◽  
Metal Metal ◽  
Metal Metal Bonds ◽  
The Stability ◽  
Metal Bonds ◽  
Metallocene Complexes

Quantum chemical density functional theory (DFT) calculations using B3LYP and BP86 functionals have been carried out for the di-metallocene complexes. The equilibrium geometries and the bond characters have been reported. The calculations of Cp 2 Zn 2, Cp 2 Cd 2 and Cp 2 Hg 2 demonstrate that the di-metallocene complexes slightly favor D 5 h conformations for the free molecules, where Cp is C 5 H 5. The predicted Cd-Cd distance of 2.723 Å and Hg-Hg distance of 2.826 Å are indicative of substantial Cd-Cd and Hg-Hg bonds. In this work, we have reported DFT MO energy level diagrams for the di-metallocene complexes. The strong interaction between Cp and Zn atoms is mainly due to the π orbital of the Cp and the s and dz2 orbitals of the Zn atom. The metal–metal bonds were studied in detail. The results indicated that there are two δ, one σ and two π interactions between five d orbitals and one σ interaction between s orbitals of the two metal atoms. The electron configurations are pictured as [Formula: see text], and so the bond order is determined by the molecular orbital theory, which is in agreement with the NBO analysis that shows that each metal atom has one covalent bond (to the other metal atom) and a nearly pure s character of metal–metal bonds. At last, from the behavior of the HOMO and HOMO-LUMO gap, the order of the stability of those di-metallocene complexes is Cp 2 Zn 2 > Cp 2 Cd 2 > Cp 2 Hg 2.

Compounds with Unbridged Dative Metal−Metal Bonds of Formula (R3P)2(OC)3OsW(CO)5and Related Complexes

2000 ◽  
Vol 19 (24) ◽  
pp. 5049-5062 ◽  
Author(s):  
Faming Jiang ◽  
Hilary A. Jenkins ◽  
Kumar Biradha ◽  
Harry B. Davis ◽  
Roland K. Pomeroy ◽  
...  
Keyword(s):  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds

Metal–metal bonds between elements of Groups IVAand IVB

1968 ◽  
Vol 0 (5) ◽  
pp. 260-261 ◽  
Author(s):  
R. S. P. Coutts ◽  
P. C. Wailes
Keyword(s):  
Metal Metal ◽  
Metal Metal Bonds ◽  
Metal Bonds
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