Dual cations sensing mechanism of a Al3+/Zn2+ sensor: Roles of ESIPT and TICT

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115040

Jing Huang , Bingqing Sun , Lei Liu

引用次数: 0

Abstract

Precise detection of metal ions with the aid of fluorescence sensors are gaining increasing attention. A comprehensive understanding of the sensing mechanism towards different ions are of great importance for the design of such sensors. This contribution performs a comprehensive investigation on the photophysical process as well as the sensing mechanism of a typical fluorescence sensor for both Al³⁺ and Zn²⁺. The photophysical process of the sensor is uncovered by exploring its excited state potential energy surface. An ESIPT process is observed which further generates a non-emissive TICT state. Hence, the fluorescence of the sensor is off. Al³⁺ and Zn²⁺ are proved to form strong coordination bonds with the sensor which locks the twist motion of it. The original TICT state is then removed and the fluorescence is turned on. The selectivity of the sensor against Pb²⁺ and Hg²⁺ is also clarified.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.