Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch
With density-functional-based nonadiabatic molecular dynamics simulations, trans-to-cis and cis-to-trans photoisomerizations of a green fluorescent protein chromophore based molecule 4-benzylidene-2-methyloxazol-5(4H)-one (BMH) induced by the excitation to its S1 excited state were performed. We fin...
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| Format: | Article |
| Language: | English |
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Wiley
2014-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2014/597165 |
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| author | Chen-Wei Jiang Ai-Ping Fang Di Zhao Hong-Rong Li Rui-Hua Xie Fu-Li Li |
| author_facet | Chen-Wei Jiang Ai-Ping Fang Di Zhao Hong-Rong Li Rui-Hua Xie Fu-Li Li |
| author_sort | Chen-Wei Jiang |
| collection | DOAJ |
| description | With density-functional-based nonadiabatic molecular dynamics simulations, trans-to-cis and cis-to-trans photoisomerizations of a green fluorescent protein chromophore based molecule 4-benzylidene-2-methyloxazol-5(4H)-one (BMH) induced by the excitation to its S1 excited state were performed. We find a quantum yield of 32% for the trans-to-cis photoisomerization of BMH and a quantum yield of 33% for its cis-to-trans photoisomerization. For those simulations that did produce trans-to-cis isomerization, the average S1 excited state lifetime of trans-BMH is about 1460 fs, which is much shorter than that of cis-BMH (3100 fs) in those simulations that did produce cis-to-trans isomerization. For both photoisomerization processes, rotation around the central C2=C3 bond is the dominant reaction mechanism. Deexcitation occurs at an avoided crossing near the S1/S0 conical intersection, which is near the midpoint of the rotation. |
| format | Article |
| id | doaj-art-ee6369a0a900478695dbadc5de62fdba |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-ee6369a0a900478695dbadc5de62fdba2025-02-03T01:01:12ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2014-01-01201410.1155/2014/597165597165Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular SwitchChen-Wei Jiang0Ai-Ping Fang1Di Zhao2Hong-Rong Li3Rui-Hua Xie4Fu-Li Li5MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter and Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, ChinaMOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter and Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, ChinaMOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter and Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, ChinaMOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter and Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, ChinaMOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter and Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, ChinaMOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter and Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, ChinaWith density-functional-based nonadiabatic molecular dynamics simulations, trans-to-cis and cis-to-trans photoisomerizations of a green fluorescent protein chromophore based molecule 4-benzylidene-2-methyloxazol-5(4H)-one (BMH) induced by the excitation to its S1 excited state were performed. We find a quantum yield of 32% for the trans-to-cis photoisomerization of BMH and a quantum yield of 33% for its cis-to-trans photoisomerization. For those simulations that did produce trans-to-cis isomerization, the average S1 excited state lifetime of trans-BMH is about 1460 fs, which is much shorter than that of cis-BMH (3100 fs) in those simulations that did produce cis-to-trans isomerization. For both photoisomerization processes, rotation around the central C2=C3 bond is the dominant reaction mechanism. Deexcitation occurs at an avoided crossing near the S1/S0 conical intersection, which is near the midpoint of the rotation.http://dx.doi.org/10.1155/2014/597165 |
| spellingShingle | Chen-Wei Jiang Ai-Ping Fang Di Zhao Hong-Rong Li Rui-Hua Xie Fu-Li Li Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch International Journal of Photoenergy |
| title | Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch |
| title_full | Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch |
| title_fullStr | Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch |
| title_full_unstemmed | Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch |
| title_short | Detailed Photoisomerization Dynamics of a Green Fluorescent Protein Chromophore Based Molecular Switch |
| title_sort | detailed photoisomerization dynamics of a green fluorescent protein chromophore based molecular switch |
| url | http://dx.doi.org/10.1155/2014/597165 |
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