Electron Absorption Spectra and Third-Order Nonlinear Optical Properties of Bisazobenzene-Benaphthalene Dithioxanthracenone Derivatives

Fig. 3. Transition dipole moments at different calculated levels. (a) Calculated transition dipole moment at B3LYP/6-311++g(d, p) level; (b) calculated transition dipole moment at CAM-B3LYP/6-311++g(d, p) level

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Fig. 4. Molecular structure unit composition

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Fig. 5. Electrostatic potentials

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Fig. 6. Frontier molecular orbitals, orbital energy levels, and energy gaps of f1-f6 molecules

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Fig. 7. Absorption spectra of f1-f6 molecules

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Fig. 8. Relationship among position of substituent, substituent groups, and γ. (a) Relationship between the position of substituents and γ; (b) relationship between substituent groups and γ

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Table 1. Ground state, first excited state, and transition dipole moment

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Table 1. Ground state, first excited state, and transition dipole moment

Parameter	$μ_{01}^{}$	$μ_{01}^{2}$	μ₀	μ₁	$Δ μ$	${(Δ μ)}^{2}$	$μ_{01}^{2} [μ_{01}^{2} - {(Δ μ)}^{2}]$
f1	0.10770	0.01160	0.89975	0.93756	0.03781	0.00143	0.00012
f2	0.15520	0.02409	2.37180	2.49340	0.12160	0.01479	0.00022
f3	0.13597	0.01849	1.76717	1.78607	0.01890	0.00036	0.00034
f4	0.14859	0.02208	1.88396	1.90529	0.02134	0.00046	0.00048
f5	0.32318	0.10445	1.23420	1.43060	0.19640	0.03857	0.00688
f6	0.24614	0.06058	0.59958	0.62761	0.02802	0.00078	0.00362

Table 2. Charge distribution of 6 molecules
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Table 2. Charge distribution of 6 molecules
Structure Ⅰ Ⅱ Ⅲ
f1 0.2358 -0.4716 0.2358
f2 0.3008 -0.6016 0.3008
f3 0.3205 -0.6410 0.3205
f4 0.3226 -0.6452 0.3226
f5 0.2612 -0.5230 0.2618
f6 0.2451 -0.4902 0.2451

Table 3. Data of electronic absorption spectrum

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Table 3. Data of electronic absorption spectrum

Performance	Electronic transition	λ /nm	E /eV	Transition strength f	Major contribution
f1	S₀→S₃₁	390.3	3.17	0.2045	HOMO-4→LUMO+2 （89%）
	S₀→S₃₁	390.3	3.17	0.2045	HOMO-5→LUMO+1 （8%）
	S₀→S₄₁	340.9	3.63	0.9467	HOMO-5→LUMO+3 （40%）
	S₀→S₄₁	340.9	3.63	0.9467	HOMO-4→LUMO+4 （30%）
f2	S₀→S₁	957.4	1.29	0.0007	HOMO→LUMO （77%）
	S₀→S₁	957.4	1.29	0.0007	HOMO-2→LUMO （20%）
	S₀→S₂₅	408.7	3.03	0.7431	HOMO→LUMO+4 （75%）
	S₀→S₂₅	408.7	3.03	0.7431	HOMO-1→LUMO+3 （13%）
	S₀→S₃₀	385.1	3.22	0.6347	HOMO-1→LUMO+3 （73%）
	S₀→S₃₀	385.1	3.22	0.6347	HOMO-2→LUMO+4 （15%）
f3	S₀→S₁	955.2	1.31	0.0018	HOMO→LUMO （30%）
	S₀→S₁	955.2	1.31	0.0018	HOMO-2→LUMO （67%）
	S₀→S₆	617.2	2.01	0.2086	HOMO-1→LUMO+1 （53%）
	S₀→S₆	617.2	2.01	0.2086	HOMO→LUMO+2 （22%）
	S₀→S₂₆	395.3	3.14	1.5033	HOMO-1→LUMO+3 （46%）
	S₀→S₂₆	395.3	3.14	1.5033	HOMO→LUMO+4 （39%）
f4	S₀→S₁	954.5	1.3	0.0026	HOMO-2→LUMO （75%）
	S₀→S₁	954.5	1.3	0.0026	HOMO→LUMO （22%）
	S₀→S₆	603.7	1.97	0.2843	HOMO-1→LUMO+1 （71%）
	S₀→S₆	603.7	1.97	0.2843	HOMO→LUMO+2 （15%）
	S₀→S₂₄	401.3	3.09	1.7898	HOMO-1→LUMO+3 （60%）
	S₀→S₂₄	401.3	3.09	1.7898	HOMO→LUMO+4 （31%）
f5	S₀→S₁	1061.1	1.17	0.0127	HOMO→LUMO （97%）
	S₀→S₁₁	545.8	2.27	0.6282	HOMO-1→LUMO+3 （62%）
	S₀→S₁₁	545.8	2.27	0.6282	HOMO→LUMO+4 （37%）
	S₀→S₃₃	419.8	2.95	0.2133	HOMO-2→LUMO+4（70%）
	S₀→S₃₃	419.8	2.95	0.2133	HOMO-8→LUMO（18%）
f6	S₀→S₁	947.0	1.31	0.0009	HOMO-4→LUMO（95%）
	S₀→S₂₂	516.3	2.41	0.3274	HOMO-1→LUMO+3（65%）
	S₀→S₂₂	516.3	2.41	0.3274	HOMO→LUMO+4（31%）

Table 4. Internal features of charge transfer spectra

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Table 4. Internal features of charge transfer spectra

Item	λ	Transitionstrength f	Percentage of electron redistribution within a fragment /%			Percentage of electron transfer between fragments /%
Item	λ	Transitionstrength f	Redis (Ⅰ)	Redis (Ⅱ)	Redis (Ⅲ)	Ⅰ→Ⅱ	Ⅰ←Ⅱ	Ⅱ→Ⅲ	Ⅱ←Ⅲ
f1	341	0.9467		49.40		17.00			17.00
f2	409	0.7429		66.50		6.00	9.00	9.00	6.00
f3	617	0.2089		60.60		18.40			18.40
f3	395	1.5027		39.70		17.70	6.60	6.60	17.70
f4	631	0.2843		43.80		26.70			26.90
f4	401	1.7898		29.30		23.20			23.30
f5	546	0.6282	6.50		6.50	35.50			35.30
f5	420	0.2133		63.80		8.70	7.30	7.30	9.00
f6	516	0.3143	6.60		5.90	39.00			35.00

Table 5. Maximum absorption peak, charge transfer, and third-order nonlinear optical coefficient
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Table 5. Maximum absorption peak, charge transfer, and third-order nonlinear optical coefficient
Parameter Maximum absorption peak /nm Charge transfer /% Third-order nonlinear optical coefficient γ /（10⁵ a.u.）
f1 341 34 10.443
f2 409 12 19.577
f3 395 36 25.145
f4 401 46 29.771
f5 546 70 73.815
f6 516 74 39.976

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Ziran Chen, Bo Li, Yuhong Zhang, Yuan Li, Xudong He, Liping Zhang. Electron Absorption Spectra and Third-Order Nonlinear Optical Properties of Bisazobenzene-Benaphthalene Dithioxanthracenone Derivatives[J]. Acta Optica Sinica, 2024, 44(16): 1619001

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