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The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol

Density functional theory (DFT) method was carried out to investigate the molecular interaction between metalloporphyrin-based sensor and propanol. The relative energies were used to determine the most stable state of metalloporphyrin and its complexes at three different spin states for further theo...

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Main Authors: Haiyang, Gu, Xingyi, Huang, Quansheng, Chen, Yanhui, Sun, Chin, Ping Tan
Format: Article
Language:English
Published: Taylor and Francis Group 2020
Online Access:http://psasir.upm.edu.my/id/eprint/95488/1/The%20influence%20of%20different%20metal%20atoms%20on%20the%20performance%20.pdf
http://psasir.upm.edu.my/id/eprint/95488/
https://www.tandfonline.com/doi/abs/10.1080/10667857.2020.1800295
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spelling my.upm.eprints.954882022-12-19T08:54:33Z http://psasir.upm.edu.my/id/eprint/95488/ The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol Haiyang, Gu Xingyi, Huang Quansheng, Chen Yanhui, Sun Chin, Ping Tan Density functional theory (DFT) method was carried out to investigate the molecular interaction between metalloporphyrin-based sensor and propanol. The relative energies were used to determine the most stable state of metalloporphyrin and its complexes at three different spin states for further theoretical studies. The low-spin states were found to be the most stable states for cobalt porphyrin (CoP), tin porphyrin (Sn), and zinc porphyrin (ZnP) before exposure to propanol and CoP, SnP, ZnP, iron porphyrin (FeP), ruthenium porphyrin (RuP) after exposure to propanol. The intermediate-spin state was found to be the most stable states for the other metalloporphyrins and their complexes, except for manganese porphyrin (MnP) after exposure to propanol. The calculated binding energies were shown the following order for metalloporphyrin-based sensor-binding propanol: MnP>ZnP>CoP>RuP>SnP>FeP>AgP>CuP. This calculated result may be useful for the theoretical design of metalloporphyrin-based sensor for propanol determination and perhaps other analyte. Taylor and Francis Group 2020-07-30 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/95488/1/The%20influence%20of%20different%20metal%20atoms%20on%20the%20performance%20.pdf Haiyang, Gu and Xingyi, Huang and Quansheng, Chen and Yanhui, Sun and Chin, Ping Tan (2020) The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol. Materials Technology, 36 (14). 823 - 830. ISSN 1066-7857; ESSN: 1753-5557 https://www.tandfonline.com/doi/abs/10.1080/10667857.2020.1800295 10.1080/10667857.2020.1800295
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 Density functional theory (DFT) method was carried out to investigate the molecular interaction between metalloporphyrin-based sensor and propanol. The relative energies were used to determine the most stable state of metalloporphyrin and its complexes at three different spin states for further theoretical studies. The low-spin states were found to be the most stable states for cobalt porphyrin (CoP), tin porphyrin (Sn), and zinc porphyrin (ZnP) before exposure to propanol and CoP, SnP, ZnP, iron porphyrin (FeP), ruthenium porphyrin (RuP) after exposure to propanol. The intermediate-spin state was found to be the most stable states for the other metalloporphyrins and their complexes, except for manganese porphyrin (MnP) after exposure to propanol. The calculated binding energies were shown the following order for metalloporphyrin-based sensor-binding propanol: MnP>ZnP>CoP>RuP>SnP>FeP>AgP>CuP. This calculated result may be useful for the theoretical design of metalloporphyrin-based sensor for propanol determination and perhaps other analyte.
format Article
author Haiyang, Gu
Xingyi, Huang
Quansheng, Chen
Yanhui, Sun
Chin, Ping Tan
spellingShingle Haiyang, Gu
Xingyi, Huang
Quansheng, Chen
Yanhui, Sun
Chin, Ping Tan
The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol
author_facet Haiyang, Gu
Xingyi, Huang
Quansheng, Chen
Yanhui, Sun
Chin, Ping Tan
author_sort Haiyang, Gu
title The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol
title_short The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol
title_full The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol
title_fullStr The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol
title_full_unstemmed The influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol
title_sort influence of different metal atoms on the performance of metalloporphyrin-based sensor reaction with propanol
publisher Taylor and Francis Group
publishDate 2020
url http://psasir.upm.edu.my/id/eprint/95488/1/The%20influence%20of%20different%20metal%20atoms%20on%20the%20performance%20.pdf
http://psasir.upm.edu.my/id/eprint/95488/
https://www.tandfonline.com/doi/abs/10.1080/10667857.2020.1800295
_version_ 1753789933376503808
score 13.211869

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