DFT data for "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols"
Publication Date
November 26, 2021
Description
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.
Subjects
Subjects (JACS)
Subjects (LC)
Divisions
University of Nottingham, UK Campus::Faculty of Science::School of Chemistry
Data type
Gaussian 16 DFT calculation output files
Funders
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 calculations
Resource languages
English
Publisher
The University of Nottingham
Date Issued
November 26, 2021
Except where otherwise noted, this item's license is described as
File(s)![Thumbnail Image]()
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Name
AlcoholMinisciComputationalData.zip
Size
9.23 MB
Format
Unknown
Checksum (MD5)
12422c50da04e0a76519a282b99a515e
Name
readme.txt
Description
Readme file, describing the main archive contents
Size
8.6 KB
Format
Text
Checksum (MD5)
bbef557fddbbdfe4b039ccd47546475a