DFT data for "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols"
Phipps, Robert J.
MetadataShow full item record
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.
- Heterocyclic compounds
- Enantioselective catalysis
- Alcohol Minisci reaction, Photocatalysis, Chiral phosphoric acid catalysis, DFT
- Physical sciences::Chemistry::Organic chemistry
- Q Science::QD Chemistry::QD241 Organic chemistry
- Q Science::QD Chemistry::QD450 Physical and theoretical chemistry
- University of Nottingham, UK Campus::Faculty of Science::School of Chemistry
Research institutes and centres
- University of Nottingham, UK Campus
Data typeGaussian 16 DFT calculation output files
- Colgan, Avene C.
- Proctor, Rupert S. J.
- Gibson, David C.
- Chuentragool, Padon
- Engineering & Physical Sciences Research Council
- The Royal Society
- GlaxoSmithKline plc
- European Research Council
- The Leverhulme Trust
- Isaac Newton Trust
- Starting Grant NonCovRegioSiteCat, 757381
Data collection methodGaussian 16 DFT calculations