. 2019 May 22;4(5):8935–8942. doi: 10.1021/acsomega.9b00677

Table 5. Natural Bond Analysis of Transition States of the Reactions at the B3LYP/6-311G(d,p) Level of Theory.

reactions	donor NBO (i)	acceptor NBO (j)	E(2) (kcal·mol^–1)
1–C3–H + HOO^·	LP(3)O1	σ*(1)C3–H	54.3
	LP*(1)(C3)	LP*(1)(H)	324.1
	LP(1,2,3)(O1)	LP*(1)(H)	160.6
1–O4′–H + HOO^·	LP(3)O1	LP*(1)H	114.1
1–O4′–H + HOO^·	LP(3)O4′	LP*(1)H	118.3
9–C4–H + HOO^·	LP(3)O1	σ*(1)C4–H	49.8
	LP*(1)(C4)	LP*(1)(H)	346.0
	LP(1,2,3)(O1)	LP*(1)(H)	152.0
9–O7–H + HOO^·	LP(3)O1	LP*(1)H	76.7
9–O7–H + HOO^·	LP(3)O7	LP*(1)H	154.8
9–O4′–H + HOO^·	LP(3)O1	LP*(1)H	86.9
9–O4′–H + HOO^·	LP(3)O4′	LP*(1)H	154.2