DFT study of metal-complex structural variation on tensile force profiles

► The rupture characteristics of organometallic complexes is tunable via the ligand. ► Electronic effects nontrivially impact rupture characteristics and materials design. ► The mechanism for bond rupture was found to be of closed-shell character. ► The initial response to tension is dominated by symmetric coordinative-bond-stretching. ► Rupture is concurrent with a sudden significant rearrangement of the ligands.