DFT data for "Metal-free Direct Electrochemical Deoxygenation of Benzylic Alcohols"
Publication Date
November 25, 2025
Description
This dataset contains Gaussian DFT output files of the ground-state and transition state DFT optimized structures for the project "Metal-free Direct Electrochemical Deoxygenation of Benzylic Alcohols".
Each of the lower level folders contain the output of a frequency calculation at PBE0-D3/def2-TZVP level with SMD(diethylether) solvent model (*freq001.out files).
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.
Dataset also contains analytical data for compounds reported in the publication "Metal-free Direct Electrochemical Deoxygenation of Benzylic Alcohols".
The data is organised into subfolders, which are numbered in accordance with compound numbering in the manuscript and accompanying Supporting Information document.
For each compound, raw data for 1H/13C/19F/31P NMR, MS, IR, GC-MS, and Cyclic Voltammetry are included where relevant.
Subjects (LCSH)
Subjects
Subjects (JACS)
Subjects (LC)
Divisions
University of Nottingham, UK Campus::Faculty of Science::School of Chemistry
Data type
DFT computational chemistry software output and analytical (NMR) files
Funders
Funders
University of Nottingham, School of Chemistry
Data collection method
Computational chemistry methods (Gaussian), NMR measurements
Resource languages
English
Publisher
The University of Nottingham
Date Issued
November 30, 2025
Except where otherwise noted, this item's license is described as
File(s)![Thumbnail Image]()
![Thumbnail Image]()
Name
DFT_Data.zip
Size
1.91 MB
Format
Unknown
Checksum (MD5)
b09d49f6d81f1166e9bf0c406f596648
Name
README_ANALYTICAL_DATA.txt
Description
Read me file for the analytical data
Size
465 B
Format
Text
Checksum (MD5)
d0f5786593a78b8b3645259ae75bf82f