Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study. (17th June 2014)

• Record Type: Journal Article
• Authors: Zhai, Gaohong; Shao, Shuai; Wu, Shaomei; Lei, Yibo; Dou, Yusheng
• Other Names: Li Fuli Academic Editor.
• Is Part Of: International journal of photoenergy. Volume 2014(2014)
• Publication Date: 2014-06-17
• Subjects: Photochemistry -- Periodicals; Photobiology -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Photochimie; Photobiologie; Chimie physique et théorique; Chemistry, Physical and theoretical; Photobiology; Photochemistry; Electronic journals; Periodicals; 541.35
• DOI: 10.1155/2014/541791
• Languages: English
• ISSNs: 1110-662X

Abstract

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.