Mukhtar Ahmed, Sumit Sahil Malhotra, Oval Yadav, Monika, Charu Saini, Neha Sharma, Manoj Kumar Gupta, Ranjan Kumar Mohapatra, Azaj Ansari
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 affinity, ionization potential, hardness (η), softness (S), chemical potential (μ), electronegativity (χ), and electrophilicity index (ω) have been calculated...
April 4, 2024: Journal of Molecular Modeling