Journal of Photochemistry and Photobiology A: Chemistry 355 (2018) 9–15 Contents lists available at ScienceDirect Journal of Photochemistry and Photobiology A: Chemistry journal homepa ge: www.elsev ier.com/locate/jphotochem DFT study on a-regioselectivity of photo-organocatalytic functionalization of aldehydes a b, b Yuhua Liu , Haizhu Yu *, Qing-Xiang Guo School of Chemistry and Chemical Engineering, Guangzhou University, Guangzhou, Guangdong 510006, China School of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230601, China A R T I C L E I N F O A B S T R A C T Article history: Density functional theory (DFT) study has been conducted to elucidate the key mechanistic Received 21 September 2017 Received in revised form 26 October 2017 transformations and the unique a-regioselectivity of alkylidene malonates towards the photoinitiated Accepted 31 October 2017 a-alkylation of aldehydes. The reaction between n-butyl aldehyde and diethyl methylenemalonate was Available online 18 December 2017 chosen as model reaction and the possible reaction pathways were computed. Our calculations reveal that a-alkylation of aldehydes with alkylidene malonates proceeds through a radical–radical coupling Keywords: pathway, instead of the radical chain or radical propagation pathway. This work demonstrates the details Alkylation of the mechanistic framework and rationalizes the a-regioselectivity
Journal of Photochemistry and Photobiology A: Chemistry – Elsevier
Published: Mar 15, 2018
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