Theoretical Study on Cation Detection Ability of Pyridine-substituted Lindqvist-type Ployoxometalates Based on Linear and Nonlinear Optical Properties†

doi:10.7503/cjcu20170549

Abstract

Abstract:

Linear(wavelength of maximum absorption, λ_max) and nonlinear optical(hyper-Rayleigh scattering first hyperpolarizability, β_HRS) properties of a series of pyridine-substituted Lindqvist polyoxometalates(POMs) were studied via density functional theory(DFT)-B3LYP method. The potential abilities for metal cation sensor of these Lindqvist POMs were probed. The calculated adsorption energy of metal cation on these Lindqvist POM ligand indicates that the interaction strength of them decreases in the order of Ni²⁺>Cu²⁺>Co²⁺>Fe²⁺>Zn²⁺>Mg²⁺>Ca²⁺. The calculated results indicate that the linear and nonlinear optical properties can be effectively tuned by the introduction of electron donor and acceptor. Meanwhile, pyridine-substituted Lindqvist POM ligands display various detection functional for the seven metal cations(Cu²⁺, Zn²⁺, Ca²⁺, Mg²⁺, Ni²⁺, Co²⁺, Fe²⁺).

Key words: Density functional theory, Nonlinear optical, Lindqvist-type ployoxometalate, Cation detection, First hyperpolarizability

CLC Number:

O641

TrendMD:

YAN Lingling,LIU Chunguang,JIANG Mengxu. Theoretical Study on Cation Detection Ability of Pyridine-substituted Lindqvist-type Ployoxometalates Based on Linear and Nonlinear Optical Properties^†[J]. Chem. J. Chinese Universities, 2018, 39(5): 1034.

Figures/Tables 4

References 47

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Ligand	E_ads/(kJ·mol^-1)
Ligand	Ca²⁺	Co²⁺	Cu²⁺	Fe²⁺	Mg²⁺	Ni²⁺	Zn²⁺
1	-1207.42	-2345.22	-2365.22	-2161.91	-1628.25	-2401.41	-1818.78
2	-1231.94	-2365.30	-2389.69	-2178.57	-1651.97	-2418.64	-1842.26
3	-1216.83	-2351.45	-2372.33	-2165.68	-1632.30	-2405.38	-1822.47
4	-1209.55	-2292.50	-2358.44	-2157.31	-1636.11	-2397.98	-1825.69
5	-1199.34	-2313.63	-2326.85	-2152.38	-1626.66	-2383.50	-1819.75
6	-1216.41	-2351.28	-2372.20	-2166.98	-1634.69	-2406.55	-1824.39

Ligand	E_ads/(kJ·mol^-1)
Ligand	Ca²⁺	Co²⁺	Cu²⁺	Fe²⁺	Mg²⁺	Ni²⁺	Zn²⁺
1	-1207.42	-2345.22	-2365.22	-2161.91	-1628.25	-2401.41	-1818.78
2	-1231.94	-2365.30	-2389.69	-2178.57	-1651.97	-2418.64	-1842.26
3	-1216.83	-2351.45	-2372.33	-2165.68	-1632.30	-2405.38	-1822.47
4	-1209.55	-2292.50	-2358.44	-2157.31	-1636.11	-2397.98	-1825.69
5	-1199.34	-2313.63	-2326.85	-2152.38	-1626.66	-2383.50	-1819.75
6	-1216.41	-2351.28	-2372.20	-2166.98	-1634.69	-2406.55	-1824.39

Complex	10^-3 β_HRS/a.u.	μ	Complex	10^-3 β_HRS/a.u.	μ	Complex	10^-3 β_HRS/a.u.	μ
1	346.56		2	294.61		3	334.21
Cu²⁺-1	57.78	0.17	Cu²⁺-2	361.34	1.23	Cu²⁺-3	58.41	0.17
Zn²⁺-1	732.03	2.11	Zn²⁺-2	461.24	1.56	Zn²⁺-3	271.84	0.81
Ca²⁺-1	258.12	0.74	Ca²⁺-2	2133.10	7.24	Ca²⁺-3	882.96	2.64
Mg²⁺-1	730.67	2.11	Mg²⁺-2	421.85	1.43	Mg²⁺-3	427.55	1.28
Ni²⁺-1	457.50	1.32	Ni²⁺-2	319.34	1.08	Ni²⁺-3	476.39	1.42
Co²⁺-1	13123.61	37.87	Co²⁺-2	242.30	0.82	Co²⁺-3	29.39	0.09
Fe²⁺-1	1546.36	4.46	Fe²⁺-2	19452.81	66.03	Fe²⁺-3	10760.76	32.20
Complex	10^-3 β_HRS/a.u.	μ	Complex	10^-3 β_HRS/a.u.	μ	Complex	10^-3 β_HRS/a.u.	μ
4	401.68		5	791.53		6	330.90
Cu²⁺-4	57.90	0.14	Cu²⁺-5	173.83	0.22	Cu²⁺-6	301.00	0.91
Zn²⁺-4	14352.92	35.73	Zn²⁺-5	2228.45	2.82	Zn²⁺-6	2291.27	6.92
Ca²⁺-4	18211.90	45.34	Ca²⁺-5	522.28	0.66	Ca²⁺-6	1074.63	3.25
Mg²⁺-4	774.74	1.93	Mg²⁺-5	281.35	0.36	Mg²⁺-6	703.28	2.13
Ni²⁺-4	262.31	0.65	Ni²⁺-5	33.71	0.04	Ni²⁺-6	605.17	1.83
Co²⁺-4	802.95	2.00	Co²⁺-5	10277.73	12.98	Co²⁺-6	4.75	0.014
Fe²⁺-4	2895.53	7.21	Fe²⁺-5	1457.46	1.84	Fe²⁺-6	497.89	1.50

Complex	10^-3 β_HRS/a.u.	μ	Complex	10^-3 β_HRS/a.u.	μ	Complex	10^-3 β_HRS/a.u.	μ
1	346.56		2	294.61		3	334.21
Cu²⁺-1	57.78	0.17	Cu²⁺-2	361.34	1.23	Cu²⁺-3	58.41	0.17
Zn²⁺-1	732.03	2.11	Zn²⁺-2	461.24	1.56	Zn²⁺-3	271.84	0.81
Ca²⁺-1	258.12	0.74	Ca²⁺-2	2133.10	7.24	Ca²⁺-3	882.96	2.64
Mg²⁺-1	730.67	2.11	Mg²⁺-2	421.85	1.43	Mg²⁺-3	427.55	1.28
Ni²⁺-1	457.50	1.32	Ni²⁺-2	319.34	1.08	Ni²⁺-3	476.39	1.42
Co²⁺-1	13123.61	37.87	Co²⁺-2	242.30	0.82	Co²⁺-3	29.39	0.09
Fe²⁺-1	1546.36	4.46	Fe²⁺-2	19452.81	66.03	Fe²⁺-3	10760.76	32.20
Complex	10^-3 β_HRS/a.u.	μ	Complex	10^-3 β_HRS/a.u.	μ	Complex	10^-3 β_HRS/a.u.	μ
4	401.68		5	791.53		6	330.90
Cu²⁺-4	57.90	0.14	Cu²⁺-5	173.83	0.22	Cu²⁺-6	301.00	0.91
Zn²⁺-4	14352.92	35.73	Zn²⁺-5	2228.45	2.82	Zn²⁺-6	2291.27	6.92
Ca²⁺-4	18211.90	45.34	Ca²⁺-5	522.28	0.66	Ca²⁺-6	1074.63	3.25
Mg²⁺-4	774.74	1.93	Mg²⁺-5	281.35	0.36	Mg²⁺-6	703.28	2.13
Ni²⁺-4	262.31	0.65	Ni²⁺-5	33.71	0.04	Ni²⁺-6	605.17	1.83
Co²⁺-4	802.95	2.00	Co²⁺-5	10277.73	12.98	Co²⁺-6	4.75	0.014
Fe²⁺-4	2895.53	7.21	Fe²⁺-5	1457.46	1.84	Fe²⁺-6	497.89	1.50