Hitzfeld, Patrick S. and Kretschmer, Robert (2020) Cooperative H-X Bond Activation by Electron-Precise Aluminium and Gallium Compounds Incorporating beta-Diketiminate Ligands. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2020 (17). pp. 1624-1630. ISSN 1434-1948, 1099-0682
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The reaction pathways of the cooperative activation of protic, hydridic, and apolar H-X bonds by electron-precise Al and Ga beta-diketiminates have been probed by means of DFT calculations. Different mechanistic scenarios have been identified and range from concerted bimolecular to associative termolecular mechanisms depending on the nature of the H-X bond. The importance of distortion in the transition-state structure for catalyst design is emphasised.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | N-HETEROCYCLIC SILYLENE; GAUSSIAN-BASIS SETS; MAIN-GROUP ELEMENTS; REDUCTIVE ELIMINATION; OXIDATIVE ADDITION; STRAIN MODEL; ATOMS LI; COMPLEXES; GERMYLENE; DISTORTION/INTERACTION; Bond activation; Cooperative effects; Density functional calculations; Main group elements; Metal-ligand cooperativity |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 26 Mar 2021 12:58 |
| Last Modified: | 26 Mar 2021 12:58 |
| URI: | https://pred.uni-regensburg.de/id/eprint/44759 |
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