Data for Determination of secondary species in solution through pump-selective transient absorption spectroscopy and explicit-solvent TDDFT

The resulting transient electronic absorption spectra were compared to the known transient absorption spectra of potential secondary equilibrium species. The ground state absorption spectra associated with each species in equilibrium were predicted using linear-scaling time-dependent density functional theory with an explicitly modeled solvent and compared to the experimental result. This evidence from both techniques combines to suggest that the excitation at 540 nm arises from a specific monoanionic form of alizarin.<br><br>Data is linked at Zenodo. "explicit" - These are explicit-solvent calculations of excited states of alizarin in MeOH using the PBE functional - Files contain results for alizarin-a; alizarin-b; monoanion-a; and monoanion-b - .dat files are inputs; .out files are outputs; and .xyz files are structures - All calculations were conducted in ONETEP version 4.5.9.3 (see www.onetep.org for information on obtaining a license) "implicit" - These are implicit-solvent calculations of alizarin in MeOH using aug-cc-pVTZ and implicit methanol - Functionals include PBE/PBE0/B3LYP/CAM-B3LYP/LS-PBE0 - Files contain results for alizarin-a; alizarin-b; monoanion-a; and monoanion-b - .nw files are inputs; .nw.out files are outputs; and .xyz files are structures - All calculations were conducted in NWChem 6.8 (see nwchem-sw.org) "monoanion_b_rotation" These are the implicit solvent calculations for the rotation around a dihedral angle in monoanion-b - opt_ are restricted geometry optimizations in the electronic ground state (PBE0/cc-pVTZ) - ene_ are TDDFT calculations on the optimized restricted geometries (cam-B3LYP/cc-pVTZ) - .nw files are inputs; .nw.out files are outputs; and .xyz files are structures - All calculations were conducted in NWChem 6.8 (see nwchem-sw.org) "transient_electronic_absorption_spectrometry" - Raw TEAS results for alizarin in methanol at pH = 3,7,9 with pumps at 425 nm and 550 nm -_transients_ denotes results for TEAS -_solvent_ denotes that this was just of the solvent NOTE. only solvent scans for pH = 3 and pH = 7 (425 nm pump) were included due to the low quality of solvent scans at 550 nm