Web Reference: Apr 4, 2024 · Context In this study, we have investigated the structure, reactivity, bonding, and electronic transitions of DPA and PDTC along with their Ni-Zn complexes using DFT/TD-DFT methods. The energy gap between the frontier orbitals was computed to understand the reactivity pattern of the ligands and metal complexes. From the energies of FMO’s, the global reactivity descriptors such as electron ... Nov 1, 2023 · Here, we investigate the binding of four fourth-row transition metals (titanium, chromium, iron, and nickel) with four aromatic molecules (benzene, naphthalene, pyrene, and coronene), and the HOMO-LUMO energy gap of the metal-aromatic complexes using density functional theory calculations. The tmQM dataset provides the quantum properties, including geometries, atomic charges, and bond orders, of 108k transition metal complexes (TMCs) representing the 3d, 4d, and 5d series. All 30 transition metals are present, in combination with more than 30k different ligands. tmQM contains organometallic, bioinorganic, and Werner complexes.
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