. 2017 Jan 27;8(4):2914–2922. doi: 10.1039/c6sc05001h

Table 1. Energetic spans ^a and experimental yields of alkyne carbohalogenation and carbamoylation of substrates 3 and 4 bearing an amide tether moiety.

Entry	Ligand	Substrate	X	R	Δ_r G	δE	Yield of 5 (ref. 15)
1	PtBu₃	4a	Cl	TIPS	–21.9	28.9	0% (16%) ^b
2	PtBu₃	4b	Cl	Mes	–15.5	45.0	—
3	PA-Ph	4a	Cl	TIPS	–25.8	29.8	—
4	PA-Ph	3a	Cl	TIPS	–14.0	10.0	99%
5	PtBu₃	3a	Cl	TIPS	–10.8	16.4	12%
6	PtBu₃	3b	Cl	Mes	–2.9	38.9	0%

^aEnergetic spans (in kcal mol^–1) were calculated according to δE = G(TDTS) – G(TDI) + Δ_r G (with G(TDTS) = Gibbs free energy of turnover-determining TS, G(TDI) = Gibbs free energy of turnover-determining intermediate, Δ_r G = Gibbs free energy of reaction), at the CPCM (toluene) M06L/def2-TZVP//B3LYP/6-31G(d)(LANL2DZ) level of theory.

^bReaction was conducted using stoichiometric amounts of Pd and was heated at 100 °C for 24 h.

Table 1. Energetic spans a and experimental yields of alkyne carbohalogenation and carbamoylation of substrates 3 and 4 bearing an amide tether moiety.

Table 1. Energetic spans ^a and experimental yields of alkyne carbohalogenation and carbamoylation of substrates 3 and 4 bearing an amide tether moiety.