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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Taylor and Francis Group
2020
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| Online Access: | http://psasir.upm.edu.my/id/eprint/95488/1/The%20influence%20of%20different%20metal%20atoms%20on%20the%20performance%20.pdf |
| _version_ | 1825937583350218752 |
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| author | Haiyang, Gu Xingyi, Huang Quansheng, Chen Yanhui, Sun Chin, Ping Tan |
| author_facet | Haiyang, Gu Xingyi, Huang Quansheng, Chen Yanhui, Sun Chin, Ping Tan |
| author_sort | Haiyang, Gu |
| collection | UPM |
| 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. |
| first_indexed | 2024-03-06T11:01:43Z |
| format | Article |
| id | upm.eprints-95488 |
| institution | Universiti Putra Malaysia |
| language | English |
| last_indexed | 2024-03-06T11:01:43Z |
| publishDate | 2020 |
| publisher | Taylor and Francis Group |
| record_format | dspace |
| spelling | 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 |
| 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 |
| title | 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_short | 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 |
| url | http://psasir.upm.edu.my/id/eprint/95488/1/The%20influence%20of%20different%20metal%20atoms%20on%20the%20performance%20.pdf |
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