Synthesis, characterization and DFT-based electronic properties and non-covalent interactions analysis of a xanthene-based fluorescent probe: A selective Sn2+detector

被引：0

作者：

Sarkar, Soma ^{[1
]}

Paswan, Uttam ^{[1
]}

Khawas, Swikriti ^{[2
]}

Biswas, Kinkar ^{[2
]}

Dey, Subham ^{[1
]}

Podder, Subir ^{[1
]}

Chatterjee, Abhik ^{[1
]}

机构：

[1] Raiganj Univ, Dept Chem, Design Synth & Simulat Lab, Raiganj 733134, West Bengal, India

[2] Univ North Bengal, Lab Organ Synth, Darjeeling 734013, West Bengal, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2025年 / 1338卷

关键词：

DFT; Fluorescein; Fluorescent probe; NBO; NCI; IONS; REACTIVITY; CHEMODOSIMETER; CHEMOSENSOR; DERIVATIVES; CHEMISTRY; MECHANISM; PH;

D O I：

10.1016/j.molstruc.2025.142187

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：

Herein, we have developed a new xanthene-based molecule (FSB) through the condensation between fluorescein hydrazide and bis-salicylaldehyde derivative. UV-Vis and fluorescence spectra of the molecule were studied. Selective recognition of Sn2+ ion by FSB and selective recognition in presence of other common metal ions make FSB a good sensor for Sn2+ ions. Density Functional Theory (DFT) calculations of the synthesized compound were carried out to explore frontier molecular orbital, Molecular Electrostatic Potential (MEP) plot and global reactivity descriptors. Furthermore, Natural bond orbital (NBO) analysis helped to evaluate the local reactivity descriptors. Non-covalent interactions (NCI) within the molecules were also studied through RDG (Reduced density gradient) analysis. It was found that, it-it type non-covalent interactions give additional stabilization to the molecule.

引用

页数：8

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