Published April 18, 2023
| Version v1
Dataset
Open
Computational Data for "Synthesis, Structures and Photophysical Properties of Tetra- and Hexanuclear Zinc Complexes Supported by Tridentate Schiff Base Ligands"
Authors/Creators
- 1. Institut für Anorganische Chemie, Universität Leipzig, Johannisallee 29, 04103 Leipzig, Germany
- 2. Willhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstraße 2, 04103 Leipzig, Germany
- 3. Helmholtz-Zentrum Dresden-Rossendorf, Abteilung Ressourcenökologie, Forschungsstelle Leipzig, Permoserstr. 15, 04318 Leipzig, Germany
Description
Computational data used for the article "Synthesis, Structures and Photophysical Properties of Tetra- and Hexanuclear Zinc Complexes Supported by Tridentate Schiff Base Ligands". This Includes the geometries, optimizations, and the TD-DFT calculations of all mentioned structures and simulated UV-Vis spectra.
Notes
This dataset solely corresponds to the theoretical calculations using AMS-ADF. The subdirectories containing "UV-Vis" refer to TD-DFT calculations, whereas the other folders refer to geometry optimizations. Additional information is found in the README file.