Table 3. NBO Analysis of the Studied Compounds.

comp	donor (i)	type	acceptor (j)	type	E(2)a[kcal/mol]	E(J)E(i)b(a.u)	F(I,j)c(a.u
MFIP	C26–C28	π	C30–C31	π*	23.1	0.30	0.074
	C8–C9	π	C8–C9	π*	1.82	0.29	0.021
	C30–C31	σ	C28–C30	σ*	5.96	1.30	0.079
	F2–C33	σ	F3–C33	σ*	0.68	1.33	0.027
	O4	LP(2)	C8–C9	π*	39.52	0.36	0.113
	F1	LP(1)	C30–C33	σ*	0.52	1.49	0.025
FPIN	C5–C20	π	N4–C21	π*	26.35	0.29	0.08
	C5–C20	π	C5–C20	π*	3.48	0.29	0.029
	C11–H12	σ	C10–C19	σ*	5.20	1.08	0.067
	C15–H16	σ	C13–C15	σ*	0.52	1.09	0.021
	O2	LP(2)	C5–C20	π*	44.37	0.36	0.118
	O2	LP(1)	C5–C6	σ*	0.73	1.14	0.026