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A density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine


Citation

Gu, Haiyang and Liu, Kaiqi and Huang, Xingyi Chen and Quansheng, Chen and Sun, Yanhui and Tan, Chin Ping (2020) A density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine. Materials Express, 10 (9). 1560 - 1566. ISSN 2158-5849; ESSN: 2158-5857

Abstract

A fluorescent sensor based on metalloporphyrin was developed for trimethylamine (TMA) evaluation. Density functional theory (DFT) has been performed to investigate the design mechanism of fluorescent sensor. Fourteen metalloporphyrin (MP) models were selected to find the influence of metal atoms and substituent groups on the binding performance of fluorescent sensor. The optimized geometry structures, relative energies, mulliken charges, spin densities, and four frontier molecular orbitals together with binding energies of these fluorescent sensors were investigated. AgP sensor has the lowest relative energies before and after exposure to TMA, which make AgP sensor better than the others to go through more than one pathway. Binding energy results revealed that the metalloporphyrin sensors with different metal atoms and substituent groups cause remarkable changes in TMA binding performances. Thus, theoretical investigations can be used to extend the fluorescent sensor in to TMA related analytes in different detection requirements, and perhaps other molecule.


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Additional Metadata

Item Type: Article
Divisions: Faculty of Food Science and Technology
DOI Number: https://doi.org/10.1166/mex.2020.1787
Publisher: American Scientific
Keywords: Density functional theory; Fluorescent sensor; Metalloporphyrin; Trimethylamine
Depositing User: Ms. Nuraida Ibrahim
Date Deposited: 06 Jul 2022 07:54
Last Modified: 06 Jul 2022 07:54
Altmetrics: http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.1166/mex.2020.1787
URI: http://psasir.upm.edu.my/id/eprint/87593
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