Dataset for 'Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design'

Dataset to accompany article titled 'Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design', published in J. Am. Chem. Soc., 2016, DOI:<strong></strong>10.1021/jacs.6b11626<br><br>Data included:<br>Characterisation of intermediates and final compounds (IR, NMR, MS)<br>UV/vis spectra<br>Computational data:<br> 1) XYZ geometries for the cis and trans isomers of each photoswitch. Labels "n", "c", "h", "m", "A", "B", etc. refer to key letters to identify the different conformers. 2) XYZ geometries for the transition states: labels "I" and "II" refer to type-I and type-II transition states, respectively. 3) A list of .dat files including the summarized output from time-dependent DFT calculations, i.e. for the absorption spectra properties. The files are organized as follows. 1st column: energy in eV of the transition; 2nd column: energy in nm; 3rd column: oscillator strength of the transition. 4) A series of Gaussian 09 outputs for the calculation of the Wiberg indeces in the cis isomers. <br>