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Scaling Relationships for Binding Energies of Transition Metal Complexes
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1553-4027
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2016 (English)In: Catalysis Letters, ISSN 1011-372X, E-ISSN 1572-879X, Vol. 146, no 2, 304-308 p.Article in journal (Refereed) PublishedText
Abstract [en]

In this work, we investigate the trends in binding energies of different reaction intermediates on transition metal complexes for homogeneous catalysis. We find that linear scaling relationships exist between the binding energies of N and NHx (x = 1, 2), analogous to the bond-order formulation well-known in heterogeneous catalysis. This approach provides a new perspective of reactivity trends in transition metal complexes and opens up the possibility of using a descriptor-based approach for investigating homogeneous catalysis. We show the first steps towards this analysis by analyzing a wide range of modified "Schrock-type" catalysts.

Place, publisher, year, edition, pages
Springer, 2016. Vol. 146, no 2, 304-308 p.
Keyword [en]
Homogeneous catalysis, Density functional theory, Scaling relations, N-2 reduction, Molybdenum
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-183325DOI: 10.1007/s10562-015-1667-4ISI: 000370076200003ScopusID: 2-s2.0-84958113668OAI: diva2:910493

QC 20160309

Available from: 2016-03-09 Created: 2016-03-07 Last updated: 2016-03-19Bibliographically approved

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Ahlquist, Mårten S. G.
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