Change search
ReferencesLink to record
Permanent link

Direct link
Scaling Relationships for Binding Energies of Transition Metal Complexes
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1553-4027
Show others and affiliations
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
Identifiers
URN: urn:nbn:se:kth:diva-183325DOI: 10.1007/s10562-015-1667-4ISI: 000370076200003ScopusID: 2-s2.0-84958113668OAI: oai:DiVA.org:kth-183325DiVA: diva2:910493
Note

QC 20160309

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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ahlquist, Mårten S. G.
By organisation
Theoretical Chemistry and Biology
In the same journal
Catalysis Letters
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 15 hits
ReferencesLink to record
Permanent link

Direct link