DFT data for "Metal-free Direct Electrochemical Deoxygenation of Benzylic Alcohols"

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.