Computational design of zinc-ion-responsive two-photon fluorescent probes with conjugated multi-structures

Journal of Molecular Modeling
Shuang HuangAi-Min Ren

Abstract

A series of conjugated multi-structured fluorescent probe molecules based on a salen ligand were designed and investigated in dimethyl sulfoxide solvent using a quantum-chemical method. The results indicate that the one-photon absorption and fluorescence emission spectra (λ (O) and λ (EM)) of these molecules generally show redshifts (of 23.1-74.5 and 22.7-116.6 nm, respectively) upon the coordination of the molecules to Zn(2+). Large Stokes shifts (1511.2-11744.1 cm(-1)) were found for the molecules, meaning that interference between λ (O) and λ (EM) can be avoided for these molecules. The two-photon absorption spectra of the molecules usually present blueshifts, but the two-photon absorption cross-section (δ) greatly increases (by 221.5-868.0 GM) upon the coordination of the molecules with Zn(2+). Most of the molecules show strong two-photon absorption peaks in the range 678.2-824.4 nm, i.e., in the near-infrared region. In a word, the expanded π-conjugated frameworks of these molecules lead to redshifted λ (O) and λ (EM) and enhanced δ values. Moreover, (L-phenyl)​2 and (L-phenyl-ethynyl)2 are the most suitable of the multi-structured molecules examined in this work for use as two-photon fluorescent probes for zinc ion detect...Continue Reading

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