Computational Modelling and Mechanistic Insight into Light‐Driven CO Dissociation of Square‐Planar Rhodium(I) Complexes Article Swipe
Tianbai Huang
,
Stephan Kupfer
,
Robert Geitner
,
Stefanie Gräfe
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1002/cptc.202300219
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1002/cptc.202300219
The activation step of Vaska‐type Rh(I) complexes, such as the photocleavage of the Rh−CO bond, plays an important role in the subsequent C−H activation. To elucidate the details of the photochemistry of Vaska‐type Rh(I) complexes, such as trans‐ Rh(PMe 3 ) 2 (CO)(Cl), we here present a computationally derived picture as obtained at the density functional level of theory in combination with multireference wavefunction‐based methods. We have identified that the photocleavage of CO proceeds via the metal‐centered excited state ( 3 MC, ), which is populated through intersystem crossing from the dipole‐allowed excited state S 1 ( ‐ ). Moreover, the present study unraveled the reasons for the low C−H activation efficiency when using Rh featuring the bidentate ligand 1,2‐bis(dimethylphosphino)ethane (dmpe), namely due to its unfavorable photochemical properties, i. e., the small driving force for light‐induced CO loss and the fast deactivation of 3 MC state back to the singlet ground state. In this study, we provide theoretical insight into mechanistic details underlying the light‐induced CO dissociation process, for Rh complexes featuring PMe 3 and dmpe ligands.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/cptc.202300219
- OA Status
- hybrid
- References
- 34
- Related Works
- 10
- OpenAlex ID
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https://openalex.org/W4389607932Canonical identifier for this work in OpenAlex
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https://doi.org/10.1002/cptc.202300219Digital Object Identifier
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Computational Modelling and Mechanistic Insight into Light‐Driven CO Dissociation of Square‐Planar Rhodium(I) ComplexesWork title
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articleOpenAlex work type
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enPrimary language
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2023Year of publication
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2023-12-12Full publication date if available
- Authors
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Tianbai Huang, Stephan Kupfer, Robert Geitner, Stefanie GräfeList of authors in order
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https://doi.org/10.1002/cptc.202300219Publisher landing page
- Open access
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YesWhether a free full text is available
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hybridOpen access status per OpenAlex
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https://doi.org/10.1002/cptc.202300219Direct OA link when available
- Concepts
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Intersystem crossing, Chemistry, Rhodium, Dissociation (chemistry), Density functional theory, Excited state, Denticity, Photochemistry, Singlet state, Computational chemistry, Ground state, Wave function, Catalysis, Physical chemistry, Crystallography, Atomic physics, Crystal structure, Physics, BiochemistryTop concepts (fields/topics) attached by OpenAlex
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