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

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...

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Main Authors: Gu, Haiyang, Liu, Kaiqi, Huang, Xingyi Chen, Quansheng, Chen, Sun, Yanhui, Tan, Chin Ping
Format: Article
Language:English
Published: American Scientific 2020
Online Access:http://psasir.upm.edu.my/id/eprint/87593/1/ABSTRACT.pdf
http://psasir.upm.edu.my/id/eprint/87593/
https://www.ingentaconnect.com/contentone/asp/me/2020/00000010/00000009/art00024
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spelling my.upm.eprints.875932022-07-06T07:54:15Z http://psasir.upm.edu.my/id/eprint/87593/ A density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine Gu, Haiyang Liu, Kaiqi Huang, Xingyi Chen Quansheng, Chen Sun, Yanhui Tan, Chin Ping 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. American Scientific 2020 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/87593/1/ABSTRACT.pdf 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 https://www.ingentaconnect.com/contentone/asp/me/2020/00000010/00000009/art00024 10.1166/mex.2020.1787
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
language English
description 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.
format Article
author Gu, Haiyang
Liu, Kaiqi
Huang, Xingyi Chen
Quansheng, Chen
Sun, Yanhui
Tan, Chin Ping
spellingShingle Gu, Haiyang
Liu, Kaiqi
Huang, Xingyi Chen
Quansheng, Chen
Sun, Yanhui
Tan, Chin Ping
A density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine
author_facet Gu, Haiyang
Liu, Kaiqi
Huang, Xingyi Chen
Quansheng, Chen
Sun, Yanhui
Tan, Chin Ping
author_sort Gu, Haiyang
title A density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine
title_short A density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine
title_full A density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine
title_fullStr A density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine
title_full_unstemmed A density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine
title_sort density functional theory study of metalloporphyrin derivatives act as fluorescent sensor for rapid evaluation of trimethylamine
publisher American Scientific
publishDate 2020
url http://psasir.upm.edu.my/id/eprint/87593/1/ABSTRACT.pdf
http://psasir.upm.edu.my/id/eprint/87593/
https://www.ingentaconnect.com/contentone/asp/me/2020/00000010/00000009/art00024
_version_ 1738511958611591168
score 13.211869

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