Competition Between Cyclization and Unusual Norrish Type I and Type II Nitro-Acyl Migration Pathways in the Photouncaging of 1-Acyl-7-nitroindoline Revealed by Computations
Pierpaolo Morgante, Charitha Guruge, Yiannick P. Ouedraogo, Nasri Nesnas, Roberto Peverati
This GitHub repository collects all the material used as Supporting Information to this article. It is divided into different folders:
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Excel_files: This folder collects all the energetic results for all structures considered.
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fchk_files: This folder collects the formatted check-point files from the Q-Chem program used to analyze the orbital characters for all the states involved in the TD-DFT calculations.
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Figures: This folder includes the original files used to generate the graphical elements in the main text and in the SI.
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Geometries: This folder collects all the geometries for the reaction mechanisms studied. They are formatted as .xyz files.
A preprint of this article can be found here.