ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Metal-free visible-light-catalyzed synthesis of 3-methyl-3,4-dihydroisoquinolin-1(2H)-one: mechanism, DFT calculation and optical properties

Shuai Zou, Li Pan, Tian Xue, Huang Huang, Shu Geng, Jun-Jie Ding, Fei-Yan Fu, and Feng Huang

Institute of Chemical Defence, Academy of Military Sciences, Beijing, People’s Republic of China

E-mail: shuaizou_upc@163.com

Received: 22 December 2020  Accepted: 1 April 2021

Abstract:

We had developed a visible light-catalyzed green synthesis method of 3-position substituted 3,4-dihydroisoquinoline-1(2H)-one compounds without metal participation, and initially proposed the reaction mechanism of visible light-catalyzed free radical involvement. In order to further verify the reliability of the proposed mechanism, density functional theory was used to analyze the structures involved in the reaction process. The theoretical results rationalized the experimental observations well and provided deeper insight into the mechanism. In addition, the photocatalytic reaction was further recognized by measuring the emission spectrum and absorption spectrum of the reaction system.

Keywords: Photocatalysis; DFT calculations; Mechanism

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01639-2

Chemical Papers 75 (8) 4069–4074 (2021)