Understanding the Ru-NE bond across the chalcogen series: A DFT and GKS-EDA study

Ruthenium nitrosyl complexes (Ru-NO) have been extensively investigated due to their electronic structure and ability to release nitric oxide (NO), making them attractive for applications ranging from catalysis to controlled NO delivery. In contrast, the heavier congeners Ru-NS, Ru-NSe, and Ru-NTe remain considerably less explored because of the synthetic challenges associated with their preparation. In this work, we investigate the nature of the Ru-NE bond (E = O, S, Se, Te) across the chalcogen series and the effect of one-electron reduction on these systems using Density Functional Theory (DFT) and generalized Kohn-Sham Energy Decomposition Analysis (GKS-EDA) at the BP86/Sapporo-TZVP-2012 level of theory.