Theoretical Study on Zinc Chloride-Catalyzed Grignard Addition Reaction of Aromatic Nitriles
Year: 2025
Type: article
Abstract: Alkylation reactions of aromatic nitriles using Grignard reagents produce ketones after hydrolysis. However, this addition reaction is slower than when using reactive organolithium(I) reagents. In the previous paper, we improved the reaction by using zinc(II)ates, which are generated in situ using Grignard reagents and zinc chloride (ZnCl2). The corresponding ketones and amines were obtained in good yields under mild reaction conditions. In this study, the reaction mechanism was theoretically investigated by using density functional theory (DFT). The reactivity with ZnCl2 was verified thorough orbital interaction analysis and non-covalent interactions analysis.
Authors: Takeshi YOSHIKAWA, Miho UMEZAWA, Sahori TSUBAKI, Ken SAKATA, Manabu HATANO
Institutions: Toho University, Waseda University, Kobe Pharmaceutical University
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4408931984