QM7 Decomposed Data

This data is in support of our article 'Decomposing Chemical Space: Applications to the Machine Learning of Atomic Energies' (arXiv:2212.09489). An example python script is provided with more details about the PySCF and DECODENSE settings. DATA The data is saved in Numpy .npz format. The files are named as b3lyp_{basis_set}_qm7_{decomposition}_atomization.npz The keys in each file correspond to: 'mol_idx': Molecule index corresponding to the molecule index in original QM7 dataset. 'N' : Number of atoms in the molecule 'Z' : Nuclear charges 'R' : Coordinates (ångstrom) 'E' : Total atomization energy (kcal/mol) 'Ea' : Atomization energy per atom (kcal/mol

Dihydroazulene‐Azobenzene‐Dihydroazulene Triad Photoswitches

Photoswitch triads comprised of two dihydroazulene (DHA) units in conjugation to a central trans-azobenzene (AZB) unit were prepared in stepwise protocols starting from meta- and paradisubstituted azobenzenes. The para-connected triad had significantly altered optical properties and lacked the photoactivity of the separate photochromes. Instead, for the meta-connected triad all three photochromes could be photoisomerized to generate an isomer with two vinylheptafulvene (VHF) units and a cis-azobenzene unit. The photoisomerizations were studied by ultrafast spectroscopy, revealing a fast DHA-to-VHF photoisomerization and a slower trans-to-cis AZB photoisomerization. This meta triad underwent thermal VHF-to-DHA back-conversions with a similar rate of all VHFs, independent of the identity of the neighboring units, and in parallel thermal cis-to-trans AZB conversion. The experimental observations were supported by computations (excitation spectra and orbital analysis of the transitions)