The Role of Low-Energy Electron Interactions in cis-Pt(CO)2Br2 Fragmentation
Abstract
:1. Introduction
2. Results and Discussion
3. Materials and Methods
3.1. Experimental Setup
3.2. PtBr2(CO)2 Synthesis
3.3. Computational Method
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Anions | Vertical Excitation SOMO+1 ← SOMO (eV) |
---|---|
[Pt(CO)2F2]− | 0.58 |
[Pt(CO)2Cl2]− | 0.44 |
[Pt(CO)2Br2]− | 0.27 |
[Pt(CO)2I2]− | 0.13 |
Fragments | AEs (eV) | Threshold Energy wB97X-D3/ma-def2-TZVP (eV) | Threshold Energy DLPNO-CCSD(T)/aug-cc-pVQZ (eV) |
---|---|---|---|
[Pt(CO)Br2]− | 0.0 | −2.06 | −1.57 |
[Pt(CO)Br]− | 0.0–2.0 | −0.20 | −0.017 |
[PtBr2]− | 0.0 | −0.70 | −0.48 |
[PtBr]− | 3.8 | 3.56 | 3.80 |
[Br]− | 0.0–2.3 | −0.93 | −0.59 |
Fragments | Relative DI Contributions | Relative DEA Contributions |
---|---|---|
[Pt(CO)2Br2]+ | 1 | - |
[Pt(CO)Br2]+/− | 0.38 | 1 |
[PtBr2]+/− | 0.23 | 0.76 |
[Pt(CO)2Br]+ | 0.10 | - |
[Pt(CO)Br]+/− | 0.07 | 0.02 |
[PtBr]+/− | 0.25 | 0.004 |
[Pt(CO)2]+ | 0.01 | - |
[Pt(CO)]+ | 0.02 | - |
[PtC]+ | 0.04 | - |
Pt+ | 0.11 | - |
Br+/− | 0.01 | 0.05 |
Average CO loss | 0.7 | 1.4 |
Average Br loss | 0.3 | 0.04 |
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Cipriani, M.; Svavarsson, S.; Ferreira da Silva, F.; Lu, H.; McElwee-White, L.; Ingólfsson, O. The Role of Low-Energy Electron Interactions in cis-Pt(CO)2Br2 Fragmentation. Int. J. Mol. Sci. 2021, 22, 8984. https://doi.org/10.3390/ijms22168984
Cipriani M, Svavarsson S, Ferreira da Silva F, Lu H, McElwee-White L, Ingólfsson O. The Role of Low-Energy Electron Interactions in cis-Pt(CO)2Br2 Fragmentation. International Journal of Molecular Sciences. 2021; 22(16):8984. https://doi.org/10.3390/ijms22168984
Chicago/Turabian StyleCipriani, Maicol, Styrmir Svavarsson, Filipe Ferreira da Silva, Hang Lu, Lisa McElwee-White, and Oddur Ingólfsson. 2021. "The Role of Low-Energy Electron Interactions in cis-Pt(CO)2Br2 Fragmentation" International Journal of Molecular Sciences 22, no. 16: 8984. https://doi.org/10.3390/ijms22168984