Journal
INTERNATIONAL JOURNAL OF PHOTOENERGY
Volume 2014, Issue -, Pages -Publisher
HINDAWI LTD
DOI: 10.1155/2014/541791
Keywords
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Funding
- National Natural Science Foundation of China [21003100, 21073242]
- Natural Science Basic Research Plan in Shaanxi Province of China [2011JQ2013, 2014JQ2060]
- Education Department of Shaanxi Province [12JK0619]
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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 pi sigma*; 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.
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