Citation: Gao-Hong Zhai, Pei Yang, Shao-Mei Wu, Yi-Bo Lei, Yu-Sheng Dou. A semiclassical molecular dynamics of the photochromic ring-opening reaction of spiropyran[J]. Chinese Chemical Letters, ;2014, 25(05): 727-731. doi: 10.1016/j.cclet.2014.01.050 shu

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

1.
a Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry & Materials Science, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi'an 710069, China;
2.
b Department of Physical Sciences, Nicholls State University, PO Box 2022, Thibodaux, LA 70310, USA

Corresponding author: Gao-Hong Zhai, Yi-Bo Lei,
Received Date: 20 December 2013
Available Online: 21 January 2014
Fund Project: Special Fund of Education Department of Shaanxi Province (No. 12JK0619). (No. 2011JQ2013)

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
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1.
沈阳化工大学材料科学与工程学院沈阳 110142