DFT Calculated xyz in Support of "Computational Modelling and Mechanistic Insight into Light-driven CO Dissociation of square-planar Rh(I) Complexes" Article Swipe
Tianbai Huang
,
Stephan Kupfer
,
Robert Geitner
,
Stefanie Gräfe
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.5281/zenodo.8337900
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.5281/zenodo.8337900
The C-H activation of alkanes mediated by electron-rich metal complexes, such as Rh(I) complexes, has drawn considerable attention in recent decades. In order to interact with the C-H bond, most Rh complexes, such as trans-Rh(PMe3)2(CO)(Cl) need to be activated through irradiation, which leads to the photocleavage of the Rh-CO bond and the formation of the active species Rh(PMe3)2(Cl). To elucidate the details of the photochemistry of trans-Rh(PMe3)2(CO)(Cl), we here present a computationally derived picture as obtained at the density functional level of theory (DFT) in combination with multireference wavefunction-based methods. We have identified that the photocleavage of CO proceeds via the metal-centered excited state, which is populated through intersystem crossing (ISC) from the dipole-allowed excited state S1. 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 3MC 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 PMe3 and dmpe ligands.
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DFT Calculated xyz in Support of "Computational Modelling and Mechanistic Insight into Light-driven CO Dissociation of square-planar Rh(I) Complexes"Work title
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datasetOpenAlex work type
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enPrimary language
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2023Year of publication
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2023-09-12Full publication date if available
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Tianbai Huang, Stephan Kupfer, Robert Geitner, Stefanie GräfeList of authors in order
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greenOpen access status per OpenAlex
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https://doi.org/10.5281/zenodo.8337900Direct OA link when available
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| abstract_inverted_index.mediated | 5 |
| abstract_inverted_index.methods. | 89 |
| abstract_inverted_index.obtained | 75 |
| abstract_inverted_index.proceeds | 98 |
| abstract_inverted_index.process, | 183 |
| abstract_inverted_index.Moreover, | 117 |
| abstract_inverted_index.activated | 38 |
| abstract_inverted_index.attention | 17 |
| abstract_inverted_index.bidentate | 135 |
| abstract_inverted_index.complexes | 186 |
| abstract_inverted_index.elucidate | 59 |
| abstract_inverted_index.featuring | 133, 187 |
| abstract_inverted_index.formation | 52 |
| abstract_inverted_index.populated | 106 |
| abstract_inverted_index.unraveled | 121 |
| abstract_inverted_index.activation | 2, 128 |
| abstract_inverted_index.complexes, | 9, 13, 31 |
| abstract_inverted_index.efficiency | 129 |
| abstract_inverted_index.functional | 79 |
| abstract_inverted_index.identified | 92 |
| abstract_inverted_index.underlying | 178 |
| abstract_inverted_index.combination | 85 |
| abstract_inverted_index.intersystem | 108 |
| abstract_inverted_index.mechanistic | 176 |
| abstract_inverted_index.properties, | 145 |
| abstract_inverted_index.theoretical | 173 |
| abstract_inverted_index.unfavorable | 143 |
| abstract_inverted_index.considerable | 16 |
| abstract_inverted_index.deactivation | 158 |
| abstract_inverted_index.dissociation | 182 |
| abstract_inverted_index.irradiation, | 40 |
| abstract_inverted_index.electron-rich | 7 |
| abstract_inverted_index.light-induced | 152, 180 |
| abstract_inverted_index.photochemical | 144 |
| abstract_inverted_index.photocleavage | 45, 95 |
| abstract_inverted_index.Rh(PMe3)2(Cl). | 57 |
| abstract_inverted_index.dipole-allowed | 113 |
| abstract_inverted_index.metal-centered | 101 |
| abstract_inverted_index.multireference | 87 |
| abstract_inverted_index.photochemistry | 64 |
| abstract_inverted_index.computationally | 71 |
| abstract_inverted_index.wavefunction-based | 88 |
| abstract_inverted_index.trans-Rh(PMe3)2(CO)(Cl) | 34 |
| abstract_inverted_index.trans-Rh(PMe3)2(CO)(Cl), | 66 |
| abstract_inverted_index.1,2-bis(dimethylphosphino)ethane | 137 |
| cited_by_percentile_year | |
| countries_distinct_count | 1 |
| institutions_distinct_count | 4 |
| citation_normalized_percentile |