title: Quantum chemical study on asymmetric allylation of benzaldehyde in the presence of chiral allylboronate.
abstract: The quantum chemical method is employed to study the modified asymmetric allylation of benzaldehyde controlled by diisopropyl D-(-)-tartrate auxiliary. All the structures are optimized completely at the B3LYP/6-31G(d,p) level. The (R)-secondary alcohol can be achieved mainly through a six-membered ring chair-like transition state structure. From the relative reaction rates theory the main product configuration predicted is in agreement with the experiment result.
authors.affiliation: Center of Unilab Chemical Engineering Reaction & Department of Chemical Engineering, Zhejiang University, Hangzhou 310027, China. wansuochen@yahoo.com.cn
authors.forename: Wan-suo
authors.initials: WS
authors.lastname: Chen
authors.forename: Zhi-rong
authors.initials: ZR
authors.lastname: Chen
mesh_terms: D001547:Benzaldehydes / Q000032:analysis / Q000737:chemistry*; D001897:Boronic Acids / Q000032:analysis / Q000737:chemistry*; D002244:Carbon / Q000032:analysis / Q000737:chemistry; D003198:Computer Simulation; D006859:Hydrogen / Q000032:analysis / Q000737:chemistry; D007536:Isomerism; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D044367:Phase Transition; D011789:Quantum Theory; D012996:Solutions
chemical_list: D001547:Benzaldehydes; D001897:Boronic Acids; D012996:Solutions; D002244:Carbon; D006859:Hydrogen; C032175:benzaldehyde