Exploring the Structure of [Ni(dippe)] Fragment via Molecular Mechanical and Quantum Mechanical Calculations

The [Ni(dippe)] fragment has been successfully used in strong bond activation, such as C—H, C—C and C—S bonds. While the activity of transition metals depends on the nature of the metal, their reactivity is largely determined by the ligands used. Therefore, understanding the metal−ligand structure is crucial for enhancing reactivity and selectivity. To this end, a conformational analysis of the [Ni(dippe)] fragment was conducted using molecular mechanics and quantum mechanics calculations after a thorough benchmark study. A comprehensive systematical analysis of conformers will be presented. The insights gained from this research can be applied to the increasingly important field of Ni-catalyzed reactions.