DFT data for "Enantioselective “clip-cycle” synthesis of di-, tri- and spiro- substituted tetrahydropyrans"
Publication Date
October 29, 2021
Creators
Description
This dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures.
There is one top level folder. 'DFT data' contains computational files from the investigation of the full pathway of the enantioselective oxy-Michael reaction using the full (R)-TRIP molecule catalyst, corresponding to Scheme 2 and Figure 3 in the paper. The folder contains 5 subfolders, corresponding to various steps in the reaction pathway.
1_SM - the cyclization precursor in complex with the (R)-TRIP catalyst
2_CyclTS - cyclization transition states
3_Enol - enol intermediates in complex with the (R)-TRIP catalyst
4_TautTS - (R)-TRIP catalyzed tautomerization transition states
5_P - Cyclized product complexes with (R)-TRIP catalyst
All structures in these folders have been optimized at B3LYP/6-31g** level with SMD(1,4-dioxane) solvent model. 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 single point calculation at M06-2X/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 (LCSH)
Subjects
Subjects (JACS)
Subjects (LC)
Divisions
University of Nottingham, UK Campus::Faculty of Science::School of Chemistry
Data type
Gaussian DFT calculation output files
Funders
Funders
Leverhulme Trust
Isaac Newton Trust
Saudi Arabian Ministry of Education
ERASMUS+
Grant Number
ECF-2017-255
17.08(d)
Data collection method
Collection of DFT calculation output files
Resource languages
English
Publisher
The University of Nottingham
Date Issued
October 29, 2021
Except where otherwise noted, this item's license is described as
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Name
readme.txt
Description
Readme file describing the dataset contents in more detail, as well as describing software that can be used for opening the files
Size
5.3 KB
Format
Text
Checksum (MD5)
0f0b795758dc45fead2bc49019b8b701
Name
DFT_data.zip
Size
21.88 MB
Format
Unknown
Checksum (MD5)
9bf335c0e02c5f93671938908f6ea9a6