. 2023 Feb 20;13(9):6153–6159. doi: 10.1039/d3ra00458a

The calculated thermodynamic parameter (BDE, IE, PA, in kcal mol⁻¹) of FMT and ΔG^o of the first step of the FMT + HOO˙ reactions in pentyl ethanoate.

Positions	BDE	ΔG^o	PA	ΔG^o	IE	ΔG^o
6-FMT–O4–H			298.6	98.2	153.3	46.1
6-FMT–C5–H	79.2	–16.8
6-FMT–O24–H	93.9	–3.1	308.8	108.4
10-FMT–O4–H			298.1	97.6	141.7	35.7
10-FMT–C5–H	75.7	–24.0
10-FMT–O24–H	84.7	–15.1	299.5	98.2

The calculated thermodynamic parameter (BDE, IE, PA, in kcal mol−1) of FMT and ΔGo of the first step of the FMT + HOO˙ reactions in pentyl ethanoate.