Supplementary Computational Data for "Development and Mechanistic Investigation of Indium(III)-Catalysed Hydrosilane Reduction of Imines"
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Petersen, N. (2019). Supplementary Computational Data for "Development and Mechanistic Investigation of Indium(III)-Catalysed Hydrosilane Reduction of Imines" [Dataset]. https://doi.org/10.17863/CAM.34949
Supplementary Computational Data for PhD Thesis entitled "Development and Mechanistic Investigation of Indium(III)-Catalysed Hydrosilane Reduction of Imines." Maestro files for optimisations, single-point-energy calculations and transition states searches descriped in this thesis. All computational optimisations in Maestro have their origin in crystal structures, further details in the thesis. The name of the file links directly to the number of the corresponding figure in the thesis. All figures are numbered after the chapter they are presented in. Computational work (Chapter 4, 5 and 8): Geometry optimisations and examination of potential In(III) complexes (Chapter 4), DFT studies on various In(III) complexes with different coordination numbers, calculations of mechanistic pathways and TS state searches (Chapter 5), brief look dimeric complexes, bisligated complexes and the posibility of halogen bonds (Chapter 8). All calculations were performed in Maestro using Schroedinger Jaguar for DFT calculations. See readme.txt file for further information.
All calculations were performed in Schroedinger Maestro using Jaguar. ((Chapter 4: Schrödinger Release 2014-2: Jaguar. 2014; Chapter 5 Schrödinger Release 2018-3) and Maestro (Chapter 4: Schrödinger Release 2014-2: Maestro 2014; Chapter 5: Schrödinger Release 2018-3: Maestro 2018).
Indium(III), hydrosilane, reduction, Mechanistic, enantioselective
This record's DOI: https://doi.org/10.17863/CAM.34949