Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study
A realistic semiclassical dynamics simulation study is reported for the photoinduced ring-opening reaction of spiropyran. The main simulation results show that one pathway involves hydrogen out-of-plane (HOOP) torsion of phenyl ring nearby N atom in 254 fs on the excited state and the isomerization...
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| Main Authors: | , , , , |
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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/10.1155/2014/541791 |
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| author | Gaohong Zhai Shuai Shao Shaomei Wu Yibo Lei Yusheng Dou |
| author_facet | Gaohong Zhai Shuai Shao Shaomei Wu Yibo Lei Yusheng Dou |
| author_sort | Gaohong Zhai |
| collection | DOAJ |
| description | A realistic semiclassical dynamics simulation study is reported for the photoinduced ring-opening reaction of spiropyran. The main simulation results show that one pathway involves hydrogen out-of-plane (HOOP) torsion of phenyl ring nearby N atom in 254 fs on the excited state and the isomerization from cis- to trans-SP that is complete in about 10 ps on the ground state after the electron transition πσ*; the other dominate pathway corresponds to the ring-opening reaction of trans-SP to form the most stable merocyanine (MC) product. Unlike the previous theoretical finding, one C−C bond cleavage on the real molecule rather than the C−N dissociation of the model one is more probable than the ring-opening reaction after the photoexcitation of SP. The simulation findings provide more important complementarity for interpreting experimental observations, confirming the previously theoretical studies of photochromic ring-opening process and even supplying other possible reaction mechanisms. |
| format | Article |
| id | doaj-art-23edebbf2f5b4b0eaf74a9b99a0ac02e |
| 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-23edebbf2f5b4b0eaf74a9b99a0ac02e2025-02-03T01:02:34ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2014-01-01201410.1155/2014/541791541791Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics StudyGaohong Zhai0Shuai Shao1Shaomei Wu2Yibo Lei3Yusheng Dou4Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science and Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, ChinaKey Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science and Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, ChinaKey Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science and Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, ChinaKey Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science and Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi’an 710069, ChinaDepartment of Physical Sciences, Nicholls State University, P.O. Box 2022, Thibodaux, LA 70310, USAA realistic semiclassical dynamics simulation study is reported for the photoinduced ring-opening reaction of spiropyran. The main simulation results show that one pathway involves hydrogen out-of-plane (HOOP) torsion of phenyl ring nearby N atom in 254 fs on the excited state and the isomerization from cis- to trans-SP that is complete in about 10 ps on the ground state after the electron transition πσ*; the other dominate pathway corresponds to the ring-opening reaction of trans-SP to form the most stable merocyanine (MC) product. Unlike the previous theoretical finding, one C−C bond cleavage on the real molecule rather than the C−N dissociation of the model one is more probable than the ring-opening reaction after the photoexcitation of SP. The simulation findings provide more important complementarity for interpreting experimental observations, confirming the previously theoretical studies of photochromic ring-opening process and even supplying other possible reaction mechanisms.http://dx.doi.org/10.1155/2014/541791 |
| spellingShingle | Gaohong Zhai Shuai Shao Shaomei Wu Yibo Lei Yusheng Dou Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study International Journal of Photoenergy |
| title | Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study |
| title_full | Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study |
| title_fullStr | Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study |
| title_full_unstemmed | Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study |
| title_short | Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study |
| title_sort | detailed molecular dynamics of the photochromic reaction of spiropyran a semiclassical dynamics study |
| url | http://dx.doi.org/10.1155/2014/541791 |
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