Metal-metal coupling and metal-ligand interactions in four binuclear complexes of vanadium(I), -(II), and -(III). An ab initio CI study

1991 ◽  
Vol 113 (4) ◽  
pp. 1090-1102 ◽  
Author(s):  
Charles Poumbga ◽  
Chantal Daniel ◽  
Marc Benard
Keyword(s):  
Ab Initio ◽  
Binuclear Complexes ◽  
Metal Metal ◽  
Ligand Interactions ◽  
Metal Ligand

Multishell EXAFS Fitting Analysis of a Compositionally Precise Thiolate-Gold Nanocluster

2014 ◽  
Vol 1655 ◽  
Author(s):  
Daniel M. Chevrier ◽  
Amares Chatt ◽  
Peng Zhang ◽  
Chenjie Zeng ◽  
Rongchao Jin
Keyword(s):  
Structural Information ◽  
Gold Nanoclusters ◽  
Gold Nanocluster ◽  
Experimental Conditions ◽  
X Ray ◽  
Metal Metal ◽  
Ligand Interactions ◽  
Novel Applications ◽  
X Ray Absorption ◽  
Metal Ligand

ABSTRACTThiolate-gold nanoclusters exhibit unique optical, magnetic and chiral properties, which are attractive for novel applications in nanotechnology. A fundamental challenge facing these nanomaterials is being able to study and understand their physical properties in various experimental conditions. To overcome this, extended X-ray absorption fine structure (EXAFS) spectroscopy can be employed to probe the Au local structure of thiolate-gold nanoclusters in a variety of conditions, providing valuable structural information from multiple bonding environments (i.e. metal-metal and metal-ligand interactions). This study discusses a methodology for conducting a multishell EXAFS fitting analysis that can be implemented for thiolate-gold nanocluster systems. Specifically, experimental and simulated EXAFS data for Au36(SR)24 nanoclusters are examined with a total of 5 scattering paths fitted to the experimental data.

Ab Initio Investigation of Gadolinium Complexes with Polyamino Carboxylate Ligands and Force Fields Parametrization of Metal−Ligand Interactions

1998 ◽  
Vol 102 (24) ◽  
pp. 4606-4614 ◽  
Author(s):  
Ugo Cosentino ◽  
Giorgio Moro ◽  
Demetrio Pitea ◽  
Alessandra Villa ◽  
Pier Carlo Fantucci ◽  
...  
Keyword(s):  
Ab Initio ◽  
Force Fields ◽  
Carboxylate Ligands ◽  
Gadolinium Complexes ◽  
Ligand Interactions ◽  
Metal Ligand

Mono- and Bi-nuclear Complexes of the Doubly Bidentate, Bridging Ligand 4,6-Di(2-pyridyl)pyrimidine.

1998 ◽  
Vol 51 (5) ◽  
pp. 371 ◽  
Author(s):  
Ian G. Phillips ◽  
Peter J. Steel
Keyword(s):  
Transition Metal Complexes ◽  
Binuclear Complexes ◽  
Two Dimensional ◽  
Lumo Energy ◽  
Metal Interactions ◽  
Bridging Ligand ◽  
Energy Gaps ◽  
Metal Metal ◽  
Homo Lumo ◽  
Metal Ligand

Thirteen mononuclear, homobinuclear and heterobinuclear transition metal complexes of 4,6-di(2- pyridyl)pyrimidine have been prepared. Assignments of the 1H n.m.r. spectra of the molybdenum(0) and ruthenium(II) complexes were achieved by a combination of one- and two-dimensional n.m.r. techniques, especially 1D-TOCSY. For the ruthenium complexes, electronic absorption spectroscopy and cyclic voltammetry were used to probe the nature of the metal{ligand and, for the binuclear complexes, metal-metal interactions. The complexes have low HOMO−LUMO energy gaps. Meta-metal interactions are shown to be of similar magnitude to those in complexes of the better-studied ligands 2,2′-bipyrimidine and 2,3-di(2-pyridyl)pyrazine.

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