Aza-Yang Buchner synthetic strategy

Repository associated with the publication in which we describe synthesis of a compound collection based on aza-Yang and Buchner photochemical reactions The folders in this repository:

1. excited_state_spectroscopy contains a MatLab script and the .csv files needed to reproduce panels in figure 5
2. gamess_files contains .log output files from Gamess DFT calculations on cycloheptatrienes (cht) and norcaradienes (ncd)
3. initial_rates contains Jupyter notebooks, raw data, and json objects for the initial rates calculations used in figure 6, panel D. This folder also contains utility files needed to run the fast-Fourier transform denoising and projections onto the calibration matrix.
4. rate_photon_absorption contains MatLab script and data files needed for figure 6 panels A-D
5. NMR_sdf_files contains compound structures and the associated assigned chemical shifts.
6. xrd_files contains 11 .cif files with refined X-ray diffraction data on some of the compounds reported in the publication.