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Title: Theoretical XANES Study of the Activated Nickel (t-Amylisocyanide) Molecule

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 different theoretical approaches. Developments of a finite element method gave excellent agreement with the experimental data, while simpler models were relatively unsuccessful.

Authors:
;  [1]; ;  [2];  [3]
  1. School of Physics, University of Melbourne, 3010 (Australia)
  2. Faculty of Physics, Rostov State University, Rostov-on-Don, 344090 (Russian Federation)
  3. Institute for Molecules and Materials, Radboud University Nijmegen (Netherlands)
Publication Date:
OSTI Identifier:
21054699
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 882; Journal Issue: 1; Conference: XAFS13: 13. international conference on X-ray absorption fine structure, Stanford, CA (United States), 9-14 Jul 2006; Other Information: DOI: 10.1063/1.2644612; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; CATALYSIS; CATALYSTS; CYANIDES; ENZYMES; FINITE DIFFERENCE METHOD; FINITE ELEMENT METHOD; MOLECULAR STRUCTURE; MOLECULES; NICKEL; NICKEL COMPLEXES; NICKEL COMPOUNDS; POLYMERIZATION; X-RAY SPECTRA; X-RAY SPECTROSCOPY

Citation Formats

Glover, J. L., Chantler, C. T., Soldatov, A. V., Smolentsev, G., and Feiters, M. C. Theoretical XANES Study of the Activated Nickel (t-Amylisocyanide) Molecule. United States: N. p., 2007. Web. doi:10.1063/1.2644612.
Glover, J. L., Chantler, C. T., Soldatov, A. V., Smolentsev, G., & Feiters, M. C. Theoretical XANES Study of the Activated Nickel (t-Amylisocyanide) Molecule. United States. doi:10.1063/1.2644612.
Glover, J. L., Chantler, C. T., Soldatov, A. V., Smolentsev, G., and Feiters, M. C. Fri . "Theoretical XANES Study of the Activated Nickel (t-Amylisocyanide) Molecule". United States. doi:10.1063/1.2644612.
@article{osti_21054699,
title = {Theoretical XANES Study of the Activated Nickel (t-Amylisocyanide) Molecule},
author = {Glover, J. L. and Chantler, C. T. and Soldatov, A. V. and Smolentsev, G. and Feiters, M. C.},
abstractNote = {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 different theoretical approaches. Developments of a finite element method gave excellent agreement with the experimental data, while simpler models were relatively unsuccessful.},
doi = {10.1063/1.2644612},
journal = {AIP Conference Proceedings},
number = 1,
volume = 882,
place = {United States},
year = {Fri Feb 02 00:00:00 EST 2007},
month = {Fri Feb 02 00:00:00 EST 2007}
}
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