. 2019 Feb 7;17:311–318. doi: 10.1016/j.csbj.2019.02.004

Table 2.

ΔG^‡_HAT (kcal mol⁻¹ for the scavenging of HO^•, HOO^•, CH₃O^•, CH₃OO^• and CH₂=CHOO^• radicals through HAT from C4 for 1 and its metabolites. Level of theory: (SMD)-M06-2X/6‐311+G(d,p)//M06-2X/6-31G(d).

	ΔG^‡_HAT					ΔG^‡_HAT,water					ΔG^‡_HAT,benzene
	HO^•	HOO^•	CH₃O^•	CH₃OO^•	CH₂ = CHOO^•	HO^•	HOO^•	CH₃O^•	CH₃OO^•	CH₂ = CHOO^•	HO^•	HOO^•	CH₃O^•	CH₃OO^•	CH₂ = CHOO^•
1	5.4	16.9	9.4	19.3	14.1	7.8	19.3	11.4	21.7	15.3	7.2	19.4	11.9	22.9	17.1
MI	4.4	16.6	8.8	18.9	14.3	7.0	19.0	10.8	21.5	15.6	6.3	19.1	11.3	22.5	17.3
MII	4.9	16.7	8.9	20.6	15.8	7.6	19.6	11.3	23.4	17.6	6.9	19.4	11.6	24.3	19.0
MIII	5.4	17.6	9.7	19.4	14.7	7.8	19.5	11.6	21.8	15.8	7.2	19.9	12.1	22.9	17.7
MIV	3.9	15.0	8.0	19.3	13.7	6.8	18.6	10.8	21.2	14.8	6.0	17.8	10.8	22.7	16.8
MX	4.7	17.6	8.4	17.9	13.2	7.2	19.4	10.0	19.9	13.7	6.5	19.8	10.9	21.4	16.1
MXI	2.2	12.9	5.2	13.9	10.4	6.0	18.1	10.4	18.3	13.7	4.6	16.2	8.5	18.0	14.1