. 2021 Oct 14;6(42):28394–28402. doi: 10.1021/acsomega.1c04718

Table 1. Frontier Molecular Orbitals from Gaussian Calculation.

molecule	group	contribution to FMO^a
BTCA	C14=O16	53.78
	C5=O6	6.64
	C8=O9	9.25
	C11=O13	0.47
C5C14 anhydride	O7=C5–O6–C14=O15	20.72
	O7=C–O6–C14=O15	33.89
C5C8 anhydride	O6=C5–O7–C8=O9	29.95
	O6=C5–O7–C8=O9	23.72
C8C11 anhydride	O9=C8–O11–C10=O12	34.25
	O9=C8–O11–C10=O12	18.50
C14O15 ester	C28=O29	0.01
	C31=O32	0.002
	C34=O36	1.42
C8O15 ester	C26=O24	0.02
	C29=O27	0
	C34=O33	0.001
C14O15 ester C28C31 anhydride	O29=C28–O30–C31=O32	20.46
	O29=C28–O30–C31=O32	32.32
C14O15 ester C31C34 anhydride	O32=C31–O34–C33=O35	34.39
	O32=C31–O34–C33=O35	21.98
C8O15 ester C26C34 anhydride	O24=C26–O25–C33=O32	28.68
	O24=C26–O25–C33=O32	26.86

FMO refers to the FMO (HOMO for BTCA, C14O15 ester, and C8O15 ester; and LUMO for others) of the corresponding molecule at the possible reaction site (atom in bold). The atom number can be seen in Schemes 1 and 3.