Journal of Photochemistry and Photobiology A: Chemistry 355 (2018) 256–266 Contents lists available at ScienceDirect Journal of Photochemistry and Photobiology A: Chemistry journal home page : www.elsevier.com/locat e/jphotochem Invited feature article Excited-state proton transfer induced [4 + 2] and [4 + 4] photocycloaddition reactions of an oxazoline: Mechanism and selectivity Chunxiang Li, Pin Xiao, Wei-Hai Fang, Ganglong Cui Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China A R T I C L E I N F O A B S T R A C T Article history: [4 + 4] and [4 + 2] photocycloadditions have not computationally attracted the same level of attention as Received 30 June 2017 Received in revised form 3 September 2017 [2 + 2] photocycloadditions. Herein we have employed density-functional theory (DFT), complete active- Accepted 5 September 2017 space self-consistent ﬁeld (CASSCF), and its multi-state second-order perturbation theory (MS-CASPT2) Available online 6 September 2017 methods to systematically explore excited-state intramolecular proton transfer (ESIPT) induced [4 + 4] and [4 + 2] photocycloaddition mechanisms of an oxazoline. On the basis of the results, we have found Keywords: that the ESIPTs in the S state
Journal of Photochemistry and Photobiology A: Chemistry – Elsevier
Published: Mar 15, 2018
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