Table 3.

Chosen NBO analysis results for the examined chromophores (A-C).

Compounds	Donor (i)	Type	Acceptor (j)		Type	E(2) [kcal/mol]		E(j)-E(i) [a.u.]	F(i,j) [a.u.]
A	C12-C17	π	C15-C16		π*	27.04		0.29	0.08
	C5-C6	π	C21-N44		π*	15.42		0.29	0.059
	N44-N45	σ	C23-S24		σ*	7.02		1.02	0.076
	N22-C23	σ	C40-H43		σ*	0.51		1.2	0.022
	N22	LP (1)	C21-N44		π*	48.4		0.31	0.111
	F36	LP (1)	C15C34		σ*	0.5		1.47	0.025
B	C13-C14	π	C12-C17		π*	24.87		0.3	0.077
	C28-O30	π	C22-N38		π*	0.6		0.41	0.016
	C2-C7	σ	C3-Br33		σ*	5.43		0.83	0.06
	C17-N31	σ	N31-H32		σ*	0.54		1.2	0.023
	N31	LP (1)	C28-O30		π*	55.33		0.33	0.121
	S23	LP (2)	C39-H42		σ*	0.5		0.62	0.016
C	C12-C13	π	C14-C15		π*	27.71		0.28	0.079
	C28-O30	π	C22-N40		π*	0.63		0.41	0.016
	N39-N40	σ	C22-S23		σ*	7.02		1.02	0.076
	C13-H19	σ	C12-H18		σ*	0.57		0.96	0.021
	O37	LP (3)	N35-O36		π*	179.33		0.16	0.154
	S23	LP (2)	C12-C13		π*	0.54		0.28	0.012