A semiclassical molecular dynamics of the photochromic ring-opening reaction of spiropyran

The photochromic ring-opening reaction of spiropyran（SP） has been investigated by a realistic semiclassical dynamics simulation,accompanied by SA3-CASSCF（12 10）/MS-CASPT2 potential energy curves（PECs） of S0–S2.The main simulation results show the dominate pathway corresponds to the ringopening proce...

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Bibliographic Details
Published inChinese chemical letters Vol. 25; no. 5; pp. 727 - 731
Main Authors Zhai, Gao-Hong, Yang, Pei, Wu, Shao-Mei, Lei, Yi-Bo, Dou, Yu-Sheng
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.05.2014
Subjects
CS2
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Photochromic ring-opening reaction
Semiclassical dynamical simulation
Spiropyran
光致变色
分子动力学
动力学模拟
势能曲线
开环反应
螺吡喃
部花青
Photochromic ring-opening reaction
Spiropyran
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Semiclassical dynamical simulation
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Summary:The photochromic ring-opening reaction of spiropyran（SP） has been investigated by a realistic semiclassical dynamics simulation,accompanied by SA3-CASSCF（12 10）/MS-CASPT2 potential energy curves（PECs） of S0–S2.The main simulation results show the dominate pathway corresponds to the ringopening process of trans-SP to form the most stable merocyanine（MC） product.These findings provide more important complementarity for interpreting experimental observations.
Bibliography:11-2710/O6
The photochromic ring-opening reaction of spiropyran（SP） has been investigated by a realistic semiclassical dynamics simulation,accompanied by SA3-CASSCF（12 10）/MS-CASPT2 potential energy curves（PECs） of S0–S2.The main simulation results show the dominate pathway corresponds to the ringopening process of trans-SP to form the most stable merocyanine（MC） product.These findings provide more important complementarity for interpreting experimental observations.
Semiclassical dynamical simulation Spiropyran Photochromic ring-opening reaction Internal conversion
ISSN:1001-8417
1878-5964
DOI:10.1016/j.cclet.2014.01.050