Detailed molecular dynamics of the photochromic reaction of spiropyran: A semiclassical dynamics study

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Abstract

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 π σ -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. © 2014 Gaohong Zhai et al.

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Zhai, G., Shao, S., Wu, S., Lei, Y., & Dou, Y. (2014). Detailed molecular dynamics of the photochromic reaction of spiropyran: A semiclassical dynamics study. International Journal of Photoenergy, 2014. https://doi.org/10.1155/2014/541791

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