. 2025 Aug 26;15(37):30102–30122. doi: 10.1039/d5ra03168k

Table 7. BDE in KJ mol⁻¹ obtained at B3LYP/6-311++G (d, p) and LANL2DZ level of theory, in MeOH, for DAPH and Ni–DAPH^a.

OR site of DAPH	BDE (kJ mol⁻¹)	OR site of Ni–DAPH complex	BDE (kJ mol⁻¹)
7-OH	360.83	5-OH	336.29
		24-OH	336.46
		43-OH	336.06
		62-OH	335.70
8-OH	349.32	6-OH	329.63
		25-OH	330.34
		44-OH	331.54
		63-OH	328.28

The table compares the bond dissociation energies (BDE) at specific hydroxyl (–OH) sites of a ligand (DAPH) and its corresponding complex (Ni–DAPH).

Table 7. BDE in KJ mol−1 obtained at B3LYP/6-311++G (d, p) and LANL2DZ level of theory, in MeOH, for DAPH and Ni–DAPHa.