Table 7. Activation Free Energies (ΔG^⧧) and Bonding Interactions in X-TS Structures (X = H, NH₂, NO₂) Optimized in the Water Solvent and Calculated by the B3LYP-D3BJ-PCM/BS2//B3LYP-PCM/BS1 Method: Pt–N_pyrX,Pt–Cl, and Pt–O_w Bond Lengths (in Å); Total NPA Charges of the pyrX, Cl and Water Ligands (q(pyrX), q(Cl) and q(w), Respectively) (in e); and ΔE_bind and ΔG^⧧ Energy Values in kcal/mol^a.

X-TS		Pt–NpyrX	q(pyrX)	ΔEbindpyrX	Pt–Cl	q(Cl)	Pt–Ow	q(w)	ΔEbind(w+Cl)	ΔG⧧
H		2.034	0.318	–42.9	2.837	–0.837	2.476	0.050	–18.6	25.9
NH2	o-	2.042	0.333	–45.0	2.806	–0.832	2.482	0.053	–18.5	24.3
	m-	2.032	0.327	–44.3	2.843	–0.841	2.469	0.050	–18.1	26.0
	p-	2.029	0.350	–47.0	2.846	–0.841	2.495	0.044	–17.3	25.4
NO2	o-	2.074	0.252	–33.0	2.783	–0.821	2.431	0.067	–21.9	26.5
	m-	2.042	0.281	–37.2	2.822	–0.830	2.447	0.059	–20.2	27.3
	p-	2.035	0.272	–38.1	2.816	–0.828	2.448	0.059	–19.6	27.2

^aThe data for all X’s are shown in Table S6.