Conference Proceedings
Theoretical XANES study of the activated nickel (t-amylisocyanide) molecule
JL Glover, CT Chantler, AV Soldatov, G Smolentsev, MC Feiters, B Hedman (ed.), P Painetta (ed.)
X-RAY ABSORPTION FINE STRUCTURE-XAFS13 | AMER INST PHYSICS | Published : 2007
DOI: 10.1063/1.2644612
Abstract
XANES is one of the most powerful techniques for investigating the active centres of non-crystalline systems such as synthetic catalysts and enzymes. We have investigated XANES for an active species in the Ni-catalyzed polymerization of isocyanides, the activated Ni (t-amylisocyanide) complex, using two of the most popular theoretical approaches. This is a very large cluster for which it is extremely difficult to derive a converged solution using the Finite Difference Method. The cluster has been linked to important chemical developments for catalysts for isocyanide polymerization. Predicted XANES for the nano-cluster are compared with experimental data, providing an important test for diffe..
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