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

Publication date
2021-11-26Creators
Ermanis, Kristaps
Phipps, Robert J.
Metadata
Show full item recordDescription
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.
External URI
Subjects
- Heterocyclic compounds
- Photocatalysis
- 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
Divisions
- University of Nottingham, UK Campus::Faculty of Science::School of Chemistry
Research institutes and centres
- University of Nottingham, UK Campus
Deposit date
2021-11-26Data type
Gaussian 16 DFT calculation output filesContributors
- Colgan, Avene C.
- Proctor, Rupert S. J.
- Gibson, David C.
- Chuentragool, Padon
Funders
- Engineering & Physical Sciences Research Council
- The Royal Society
- GlaxoSmithKline plc
- Syngenta
- European Research Council
- The Leverhulme Trust
- Isaac Newton Trust
Grant number
- EP/S03269X/1
- Starting Grant NonCovRegioSiteCat, 757381
- ECF-2017-255
- 17.08(d)
Data collection method
Gaussian 16 DFT calculationsResource languages
- en