Chemical Science

EXAFS data

Title of dataset: Controlling the fluorescence quantum yields of benzothiazole-difluoroborates by optimal substitutionPIName: Osmialowski, BorysInstitution: Nicolaus Copernicus University in TorunAddress: 7 Gagarina Street, Faculty of Chemistry, PL-87-100 Torun, PolandEmail: borys.osmialowski@umk.plCo-investigatorsName: Rybczyński, Patryk Institution: Nicolaus Copernicus University in TorunAddress: 7 Gagarina Street, Faculty of Chemistry, PL-87-100 Torun, PolandEmail: pat_ryb@doktorant.umk.plName: Bousquet, ManonInstitution: University of NantesAddress: CNRS, CEISAM UMR 6230, F-44000 Nantes, FranceEmail: manon.bousquet@etu.univ-nantes.frName: Kaczmarek-Kędziera, AnnaInstitution: Nicolaus Copernicus University in TorunAddress: 7 Gagarina Street, Faculty of Chemistry, PL-87-100 Torun, PolandEmail: teoadk@umk.plName: Jędrzejewska, BeataInstitution: Bydgoszcz University of Science and TechnologyAddress: Faculty of Chemical Technology and Engineering, Seminaryjna 3, 85-326 Bydgoszcz, PolandEmail: beata@pbs.edu.plName: Jacquemin, DenisInstitution: University of NantesAddress: CNRS, CEISAM UMR 6230, F-44000 Nantes, FranceEmail: Denis. Jacquemin@univ-nantes.frDate: 2024.03.26Information about geographic location of data collection: Torun, PolandGPS Coordinates 53° 0' 55.1916'' N 18° 36' 20.52'' ELat Long (53.015331, 18.605700) Keywords: fluorescence, aggregation-induced emission, aggregation-caused quenchingLanguage: EnglishFunding: National Science Centre in Krakow, Poland, grant no. 2021/43/B/ST5/00753There are TXT files within the folders in the repository file describing the content of the folders.

Data set pertaining to the article "How to measure work functions from aqueous solutions", https://doi.org/10.1039/D3SC01740K (Chemical Science 14, 9574-9588 (2023)). A new protocol for energy referencing of photoemission data from liquids (https://doi.org/10.1039/D1SC01908B, Chemical Science 12, 10558-10582 (2021)) is refined towards determining work functions from liquids. Files with extension .h5 are hdf5-files structured according to the NeXus v2020.10 standard using the NXmpes user contributed format suggested by the Fairmat consortium, see https://www.nexusformat.org/ https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html A few extensions specific to liquid jet-experiments were added to the standard, and are explained in the notes-group on the top level of each file. NeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format: * nexpy (distributed with python) * https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium) In each NeXus file-entry, two types of spectra are included: 1. Sweep-averaged spectra, integrated over the non-dispersive coordinate of our detector ('data'). 2. As-measured data ('raw'). Files with extension .txt are tab-separated ascii-files. The following files are provided: Photoemission data pertaining to solute measurements and reference measurements using a gold wire: 'Figure 3.h5' 'Figure 4.h5' 'Figure S1.h5' 'Figure S2.h5' Kinetic energies are presented as measured. The scale offset of our spectrometer, determined as E_kin(corrected) = E_kin(measured) + 0.224 eV for data sets 'Figure 3.h5', 'Figure 4.h5' ,'Figure S2.h5', has not been taken into account. Numeric representations of the analysis results shown in the article's figures in graphical form: 'Figure 5.txt' 'Figure 6B.txt' 'Figure 7.txt' 'Figure S4B.txt' 'Figure S5.txt' In case you have any questions regarding this data set please contact: Uwe Hergenhahn, uhe@fhi.mpg.de .

Primary NMR FID files for compounds 2'-2'''', 3a, 3e, 3f, 3n-q, 3u, 3v, 4-d2, 4-56, 58-65

Research data underlying the manuscript "Classification of Doubly Excited Molecular Electronic States" by M. T. do Casal, J. M. Toldo, M. Barbatti and F. Plasser. Content: Single point calculations were performed on the systems below. Each molecule folder contains subfolders with inputs and outputs at the electronic structure level indicated below. 1. Formaldehyde Dimer a. ADC(3) 2. Polyenes a. DFT/MRCI b. ADC(3) c. MRCISD d. TDDFT 3. Cycloaddtion of Ethylene a. MRCISD 4. DPP Dimer a. DFT/MRCI 5. Tetracene Dimer a. DFT/MRCI 6. Tetrazine a. DFT/MRCI 7. bis-Thiophene a. DFT/MRCIa singlets DFT/MRCI folders contain the following files: control: TURBOMOLE's input file coord: Input geometry for TURBOMOLE and DFT/MRCI mrci.inp: Input file for DFT/MRCI run_dftci.inp: Input file for the driver interfacing TURBOMOLE and DFT/MRCI mrci.sum: Summary of DFT/MRCI calculations ADC(3) folders contain the following files: qchem-monomer.in: Q-Chem input file qchem.out: Q-Chem output file libwfa_summ.txt: Output file summarising excited state properties MRCISD folders contain: INPUT directory: All necessary input files for COLUMBUS LISTINGS: All output files generated by COLUMBUS TDDFT folders contain: coord.qchem: Input geometry for Q-Chem qchem.in: Q-Chem input file qchem.out: Q-Chem output file libwfa_summ.txt: Output file summarising excited state properties Output files for TheoDORE summarising excited state properties are also provided: tden_summ.txt: Output file from TheoDORE for the transition density matrix analysis sden_summ.txt.: Output file from TheoDORE for the state density matrix analysis. All results used for plotting are compiled in two datasets: cycloaddition.csv and polyenes.csv.

Data for this paper, including AFM images and spreadsheets used to generate graphs and line sections in Figures 1-4, 6 and 7. Information on the calculations leading to Figure 5 in the paper is provided in the electronic Supplementary Information file available from the publisher's web site.