Intramolecular Vibrational Energy Transfer in the Precatalyst [Mn(ppy)(CO)

Stefan Flesch, Barbara Procacci, Sabina Gurung, Shweta Choudhary, Ian J S Fairlamb, Jason M Lynam, Neil T Hunt

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Article in The journal of physical chemistry. A, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

7 authors.

Stefan FleschDepartment of Chemistry, The University of York, Heslington YO10 5DD, York, U.K.ORCID 0000-0002-4220-236X

Barbara ProcacciDepartment of Chemistry, The University of York, Heslington YO10 5DD, York, U.K.ORCID 0000-0001-7044-0560

Sabina GurungDepartment of Chemistry, The University of York, Heslington YO10 5DD, York, U.K.

Shweta ChoudharyDepartment of Chemistry, The University of York, Heslington YO10 5DD, York, U.K.

Ian J S FairlambDepartment of Chemistry, The University of York, Heslington YO10 5DD, York, U.K.ORCID 0000-0002-7555-2761

Jason M LynamDepartment of Chemistry, The University of York, Heslington YO10 5DD, York, U.K.ORCID 0000-0003-0103-9479

Neil T HuntDepartment of Chemistry, The University of York, Heslington YO10 5DD, York, U.K.ORCID 0000-0001-7400-5152

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The thermal dissociation of carbon monoxide is a fundamental entry step to many catalytic cycles involving metal carbonyl (MCO) complexes as it reveals a vacant coordination site at the metal center, enabling substrate coordination. Overcoming the dissociation barrier requires sufficient accumulation of energy in vibrational modes with displacement vectors along the reaction coordinate (M-CO distance). Hence, understanding the energy transfer to and from these vibrations is essential in developing a detailed understanding of a precatalyst's activation pathway. Here, the intramolecular vibrational energy redistribution (IVR) within the heteroleptic metal carbonyl complex [Mn(ppy)(CO)

Identifiers

PMID42150131

DOI10.1021/acs.jpca.6c01573

PMCPMC13224191

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