DFT data for "Interrogating the Crucial Interactions at Play in the Chiral Cation-Directed Enantioselective Borylation of Arenes"

Abstract

This dataset contains Gaussian DFT output files of the ground-state and transition state DFT optimized structures for the paper "Interrogating the Crucial Interactions at Play in the Chiral Cation-Directed Enantioselective Borylation of Arenes" This dataset contains Gaussian DFT output files of the ground-state and transition state DFT optimized structures for the paper "Probing the Origins of Enantioselectivity in Chiral Cation-Directed Enantioselective Borylation using Ion-Paired Ligands for Iridium " The dataset contains 1693 files in total and is organised in one archive containing 71 separate folders – the full structure of the archive is shown below. There are twelve top level folders, corresponding to computational data for studies depicted in Figures 2, 3, 5, 6, 7, 8, 9, 10, 11 and S2 in the main paper and the SI, respectively. Folders "Fig7_amideQ_full_study", "Fig8_amideQD_full_study", “Fig11_phosphinamideQ_full_study", FigS2_phosphinamideQD_full_study" contain data for the full 260-atom system studies. Each of these folders contain "Gas_geometries" and "Solvent_geometries" subfolders, containing the oxidative addition transition state geometries optimized in gas phase or using SMD(diethylether) solvent model, respectively. The transition states in these subfolders are organized by the diastereoisomer of the transition state - AR, AS, CR and CS. Please see the main paper for fuller explanation of this nomenclature. Each of the lower level folders contain the output of a frequency calculation at B3LYP/6-31g*/SDD level in gas phase or with SMD(diethylether) solvent model (*freq001.out files), as well as single point calculation at M06/def2-TZVP/SMD(diethylether) level (*m06tzvp001.out files). All optimized geometries are also provided as *.sdf files for even better usability. All of the files can be opened in any text editor. Gaussian output structures can be viewed and the frequency modes visualised in GausView, Avogadro, jmol and in most other molecular viewers/editors. *.sdf files can be viewed in essentially all 3D molecular editors and viewers.