Table 6 Selected values of NBO analysis for studied chromophores MPBID1′-MPBID6′.

Compounds	Donor(i)	Type	Acceptor(j)	Type	E(2) [kcal/mol]	E(j)-E(i) [a.u]	F(i, j) [a.u]
MPBID1′	C13-C22	π	N2-C12	π*	26.32	0.28	0.077
	C29-C30	π	C29-C30	π*	0.5	0.3	0.011
	N2-C11	σ	C12-C13	σ*	7.82	1.31	0.091
	C9-H10	σ	N2-C11	σ*	0.5	1.01	0.02
	N1	LP (1)	N2-C12	π*	47.19	0.31	0.109
	N2	LP (1)	N1-C12	σ*	11.74	0.78	0.086
MPBID2′	C13-C22	π	N2-C12	π*	26.28	0.28	0.077
	N2-C12	π	N2-C12	π*	0.53	0.34	0.013
	N2-C11	σ	C12-C13	σ*	7.83	1.31	0.091
	C9-H10	σ	N2-C11	σ*	0.51	1.01	0.02
	N1	LP (1)	N2-C12	π*	47.08	0.31	0.109
	N2	LP (1)	N1-C12	σ*	11.76	0.78	0.086
MPBID3′	C13-C22	π	C14-C16	π*	19.63	0.3	0.071
	N2-C12	π	N2-C12	π*	0.53	0.34	0.013
	N2-C11	σ	C12-C13	σ*	7.82	1.31	0.091
	C9-H10	σ	N2-C11	σ*	0.5	1.01	0.02
	N1	LP (1)	N2-C12	π*	47.07	0.31	0.109
	N2	LP (1)	N1-C12	σ*	11.74	0.78	0.086
MPBID4′	C7-C9	π	C4-C5	π*	20.9	0.3	0.071
	N2-C12	π	N2-C12	π*	0.53	0.34	0.013
	N2-C11	σ	C12-C13	σ*	7.84	1.31	0.091
	C9-H10	σ	N2-C11	σ*	0.5	1.01	0.02
	O41	LP (3)	N40-O42	π*	178.34	0.16	0.154
	O41	LP (2)	N40-O42	σ*	20.62	0.76	0.113
MPBID5′	C13-C22	π	N2-C12	π*	26.24	0.28	0.077
	N2-C12	π	N2-C12	π*	0.53	0.34	0.013
	N2-C11	σ	C12-C13	σ*	7.83	1.31	0.091
	C9-H10	σ	N2-C11	σ*	0.5	1.01	0.02
	N1	LP (1)	N2-C12	π*	46.84	0.31	0.108
	F42	LP (3)	C40-F43	σ*	10.9	0.71	0.079
MPBID6′	C30-C32	π	C27-C29	π*	21.57	0.29	0.071
	N2-C12	π	N2-C12	π*	0.53	0.34	0.013
	C29-C40	σ	C40-N41	σ*	8.93	1.62	0.108
	C9-H10	σ	N2-C11	σ*	0.51	1.01	0.02
	N1	LP (1)	N2-C12	π*	46.67	0.31	0.108
	N41	LP (1)	C29-C40	σ*	12.05	1.05	0.101

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