DFT data for "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols"

Abstract

This dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures for the results reported in the paper "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols" by Avene C. Colgan, Rupert S. J. Proctor,†David C. Gibson, Padon Chuentragool, Kristaps Ermanis*, and Robert J. Phipps*

The data is organised in one archive containing 95 separate folders.

There are two top level folders. 'ModelSystem_Full_Pathway' contains computational files from the whole phosphoric acid-catalyzed pathway exploration using a model system (Figure 2 in the paper and Figure 6 in ESI). The subfolders are named according to the notation used in the figures.

'FullSystem_Deprotonation' contains computational files from the investigation of the deprotonation transition state using the full DIP catalyst structure. It has 2 subfolders - B3LYP_SMD_opt and M06-2X_SMD_opt, containing the geometries optimized at the respective leves of theory.

Each of the lower level folders contain the output of a frequency calculation at B3LYP/6-31g** level with SMD(1,4-dioxane) solvent model (*_freq.out files), as well as at least one single point calculation at a higher level, either at M06-2X/def2-TZVP/SMD(1,4-dioxane) or B2PLYPD3/def2-TZVP/SMD(1,4-dioxane) level (*_sp.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.