title: Transition metal-free one-pot synthesis of fused 1,4-thiazepin-5(4H)-ones and theoretical study of the S-N type smiles rearrangement process.
abstract: A series of 1,4-thiazepin-5(4H)-one derivatives were synthesized via a transition metal-free one-pot Smiles rearrangement process at room temperature. Regioselective seven-membered heterocycles were constructed in good to excellent yields. To gain an in-depth understanding of the S-N type Smiles rearrangement mechanism, a theoretical study was also performed by quantum chemistry calculations.
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong University , Jinan 250100, P. R. China.
authors.forename: Bingchuan
authors.initials: B
authors.lastname: Yang
authors.forename: Xiaochen
authors.initials: X
authors.lastname: Tan
authors.forename: Ruiying
authors.initials: R
authors.lastname: Guo
authors.forename: Shunwei
authors.initials: S
authors.lastname: Chen
authors.forename: Zeyuan
authors.initials: Z
authors.lastname: Zhang
authors.forename: Xianglong
authors.initials: X
authors.lastname: Chu
authors.forename: Caixia
authors.initials: C
authors.lastname: Xie
authors.forename: Dongju
authors.initials: D
authors.lastname: Zhang
authors.forename: Chen
authors.initials: C
authors.lastname: Ma
mesh_terms: D008670:Metals / Q000737:chemistry*; D008962:Models, Theoretical; D015394:Molecular Structure; D011789:Quantum Theory; D013237:Stereoisomerism; D013841:Thiazepines / Q000138:chemical synthesis* / Q000737:chemistry; D028561:Transition Elements / Q000737:chemistry*
chemical_list: C000599762:1,4-thiazepin-5(4H)-one; D008670:Metals; D013841:Thiazepines; D028561:Transition Elements