title: Theoretical study of the mechanism of the N-heterocyclic carbene-catalyzed cyclotetramerization of acrylates.
abstract: A theoretical study of the N-heterocyclic carbene (NHC)-catalyzed cyclotetramerization of acrylates forming trisubstituted cyclopentenones indicates a mechanism through a key deoxy-Breslow intermediate generated from one molecule of NHC and two molecules of methyl acrylate (MA). Pathways involving different proton-transfer (α or β) and the role of a tert-butoxide ( (t) BuO(-)) group were investigated.
authors.affiliation: Department of Orthopaedics and Department of Urology, Lanzhou General Hospital of Lanzhou Military District, Lanzhou, 730050, People's Republic of China.
authors.forename: Dehui
authors.initials: D
authors.lastname: Chang
authors.affiliation: Department of Orthopaedics and Department of Urology, Lanzhou General Hospital of Lanzhou Military District, Lanzhou, 730050, People's Republic of China.
authors.forename: Qiaoqiao
authors.initials: Q
authors.lastname: Yang
authors.affiliation: Department of Orthopaedics and Department of Urology, Lanzhou General Hospital of Lanzhou Military District, Lanzhou, 730050, People's Republic of China. limenglz@126.com.
authors.forename: Meng
authors.initials: M
authors.lastname: Li
authors.affiliation: College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou, 730000, People's Republic of China.
authors.forename: Ran
authors.initials: R
authors.lastname: Fang
keywords: Acrylates; Cyclotetramerization; Density functional theory; N-heterocyclic carbene; Reaction mechanism