The lowest BDE values (kJ mol⁻¹) for Ibu-phen, LC and copper(ii) complex calculated at the M05-2X/6-311++g(2df,2p)//M05-2X/LanL2DZ level of theory^a.

Bond position	Bond dissociation enthalpy, BDE (kJ mol−1)
	Ibu-phen	LC	Copper(ii) complex
Ibu-C2–H	396.2
Ibu-C3–H	376.3
Ibu-C6–H	358.7 (360.0)		701.3 (459.8)
LC-C58–H		354.6 (339.6)	686.9 (350.5)
LC-C59–H		366.9
LC-C60–H		365.5 (364.0)	596.3 (305.6)

^aValues in parentheses correspond to BDE values obtained in water solvent.