Theoretical investigation on ratiometric two-photon fluorescent probe for Zn2+ detection based on ICT mechanism

被引：8

作者：

Huang, Shuang ^{[1
,2
]}

Yang, Bao-Zhu ^{[1
]}

Ren, Ai-Min ^{[3
]}

机构：

[1] Changzhou Univ, Sch Math & Phys, Changzhou 213164, Peoples R China

[2] Second Inst Oceanog, State Key Lab Satellite Ocean Environm Dynam, Hangzhou, Zhejiang, Peoples R China

[3] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2016年 / 1114卷

关键词：

Fluorescent probe; Zinc ion; Cyanide; Two-photon absorption; Near-infrared spectral region; DENSITY-FUNCTIONAL THERMOCHEMISTRY; MOLECULAR-ORBITAL METHODS; NONCOVALENT INTERACTIONS; ABSORPTION RESPONSE; INTRACELLULAR ZINC; LIVING CELLS; IN-VIVO; DESIGN; SENSOR; EMISSION;

D O I：

10.1016/j.molstruc.2016.02.055

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

OPA (one-photon absorption), TPA (two-photon absorption) and fluorescence properties of a free ligand L upon coordination with Zn2+, and the regeneration with CN- were investigated in theory. According to our research, OPA spectra of ligand L show red-shift binding with Zn2+ while blue-shift with CN-. The fluorescence spectra and TPA wavelength are shifted in the same situation as those of OPA spectra. The value of TPA cross-section decreased at first, and then increased to 1813 GM for [L-Zn(CN)(4)](2-). Intramolecular charge transfer (ICT) mechanism was investigated by natural bond orbital (NBO) analysis. It demonstrates that L is hopeful to be a good ratiometric fluorescent probe for zinc ion detection in solution, and it can regenerate after CN- was introduced. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：65 / 77

页数：13

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