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A semiclassical molecular dynamics of the photochromic ring-opening reaction of spiropyran |
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| Authors: | Gao-Hong Zhai ;Pei Yang ;Shao-Mei Wu ;Yi-Bo Lei ;Yu-Sheng Dou |
| Institution: | 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; b Department of Physical Sciences, Nicholls State University, PO Box 2022, Thibodaux, LA 70310, USA |
| Abstract: | 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. |
| Keywords: | Semiclassical dynamical simulation Spiropyran Photochromic ring-opening reaction Internal conversion |
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