Arene Insertion into the M–Cl Bond vs Addition-like Behavior of Arene and M–Cl Bond (M = Cu/Fe): A DFT Investigation of the Cu/Fe SET Mechanism of Arene sp<sup>2</sup> C–H Chlorination

Arene Insertion into the M–Cl Bond vs Addition-like Behavior of Arene and M–Cl Bond (M = Cu/Fe): A DFT Investigation of the Cu/Fe SET Mechanism of Arene sp<sup>2</sup> C–H Chlorination

MCl<i><sub>x</sub></i>-catalyzed (MCl<i><sub>x</sub></i> = CuCl<sub>2</sub>/FeCl<sub>3</sub>) arene sp<sup>2</sup> C–H chlorination was calculated at the DKH//B3LYP-D3//DKH-def2-TZVP level in solvent. The mechanism c...

Full description

Saved in:

Bibliographic Details
Main Author:	Wei Xu (28953) (author)
Other Authors:	Peili Li (4063171) (author), Yin Huang (179237) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Genetics Physiology Evolutionary Biology Inorganic Chemistry Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified – h interactions – cl bond – cl addition valence state stays lower activation energies lesser bonding capability dkh // b3lyp d3 // dkh like path onto two competing paths 2 </ sup fe set mechanism arene insertion path insertion mechanism latter path like behavior mechanism consists fe ): arene insertion )/ fe tzvp level main part following steps first step fewer steps dft investigation arene sp arene ring >- catalyzed
Tags:	Add Tag No Tags, Be the first to tag this record!

Cannot write session to /tmp/vufind_sessions/sess_0atmq0keknd87p0qusemaai85b