This "Development and Mechanistic Investigation of Indium(III)-Catalysed Hydrosilane Reduction of Imines"readme.txt file was generated on 20190110 by Nadia Nasser Petersen ------------------- GENERAL INFORMATION ------------------- Title of Dataset: Sumplementary computational details for the PhD Thesis titled "Development and Mechanistic Investigation of Indium(III)-Catalysed Hydrosilane Reduction of Imines" Author Information: Nadia Nasser Petersen, University of Cambridge, Lensfield Rd CB2 1EW Cambridge UK, nadia.nasser.petersen@post.au.dk Principal Investigator:Prof. Jonathan M. Goodman Date of data collection: X-Ray crystal structures from Chapter 4 of the thesis. 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 calclulations were performed in Maestro using Schroedinger Jaguar for DFT calculations. Geographic location of data collection: Cambridge United Kingdom and Uppsala Sweden Information about funding sources or sponsorship that supported the collection of the data: EPSRC and Cambridge Trust -------------------------- SHARING/ACCESS INFORMATION -------------------------- Recommended citation for the data: Petersen, N. N.: "Development and Mechanistic Investigation of Indium(III)-Catalysed Hydrosilane Reduction of Imines", PhD Thesis, University of Cambridge, 2019 -------------------- DATA & FILE OVERVIEW -------------------- File list: zip, maestro files (input, output, log, mae), raw crystal structures Relationship between files, if important for context: 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. -------------------------- METHODOLOGICAL INFORMATION -------------------------- Description of methods used for collection/generation of data: X-ray structure directly from the crystals generated. All computational optimisations in Maestro have their origin in crystal structures, further details in the thesis. Methods for processing the data: Maestro schroedinger, Jaguar Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: (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).