computational studies, Sulfur, analogs, research
Copper-oxygen complexes comprising of the [CuOH]2+ core supported by dicarboxamide ligands are notably reactive, attacking C-H and O-H bonds via proton-coupled electron transfer (PCET). Present research was performed to study analogs that contain sulfur instead of oxygen (LCuSR R=H, Ph) to determine how the replacement of O by S influences structure, properties, and function of these complexes. Extensive theoretical investigation was performed on these complexes. DFT optimized geometries and UV-Vis spectra obtained from TDDFT studies were compared with experimental results. In addition to this, multiconfigurational studies were also performed on a series of complexes LCuR (R = OH, SH, SPh, F, Cl, Br) using CASSCF and localized CAS-CI calculation and similarities and differences in comparison to previously reported literature were reported in detail.
Parveen, Riffat, "Computational Studies on Sulfur-Containing Analogs of the Reactive [CuOH]2+ Core" (2021). IdeaFest. 331.