Theoretical Study on Two-Photon Absorption Properties of a Zinc Ion Probe Based on ICT Mechanism: Effects of Coordination Mode

Zhu, Mei-Yu; Song, Jun; Zhao, Ke

doi:10.4208/jams.102017.121517a

Cited by 2 publications

(3 citation statements)

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“…Our previous work has shown that the B3LYP functional calculations can give reasonable TPA properties which are consistent with the trend of experimental observations. [19][20][21][25][26][27][28][29] The use of bigger basis sets could probably provide better numerical results, but we believe that the overall picture would not change.…”

Section: Methodsmentioning

confidence: 99%

“…[5,6] However, the related theoretical study is still very limited. [17][18][19][20][21] Wang et al [17] designed a series of TP probes for zinc ions based on the intra-molecular charge transfer (ICT) mechanism. The one-photon absorption (OPA), twophoton absorption (TPA), and fluorescence properties were calculated.…”

Section: Introductionmentioning

confidence: 99%

“…Their results indicated that nonlinear response functions combined with density functional theory (DFT) can be successful in analyzing metal ion probes. In our previous researches, [19][20][21] response theory was used to investigate the OPA and TPA of a series of zinc ion sensors. The responsive mechanisms were specified at length, and a series of TP probes was designed by taking the established structure-property relationships into account.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Isomerism and coordination mode effects on two-photon absorption of tris(picolyl)amine-based fluorescent probes for zinc ions

Zhao¹,

Song²,

Zhu³

et al. 2018

Chinese Phys. B

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One-photon absorption and two-photon absorption (TPA) properties of three tris(picolyl)amine-based zinc ion sensors are investigated by employing the density functional response theory in combination with the polarizable continuum model. The different isomer and coordination geometry of each probe are taken into account. Special emphasis is placed on the effects of isomerism and the coordination mode on the optical properties. The intra-molecular charge transfer (ICT) properties are specified by natural bond orbital charge analysis. It is shown that the isomerism has non-negligible effects on TPA properties of free ligands. It is found that both the TPA wavelength and the cross section are highly dependent on the coordination mode. When the zinc ion connects with the picolyl unit in the middle of a ligand, the zinc complex has a large TPA intensity in a long wavelength range due to the increased ICT mechanism.

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