title: Theoretical study of Al(III)-catalyzed conversion of glyoxal to glycolic acid: dual activated 1,2-hydride shift mechanism by protonated Al(OH)3 species.
abstract: Density functional theory calculations demonstrate that Al(III)-catalyzed conversion of glyoxal to glycolic acid proceeds via a 7-membered dual Lewis acid-hydrogen bonding activation transition state of the 1,2-hydride shift, rather than the previously proposed 5-membered metal-alkoxide chelate activation transition state.
authors.affiliation: Department of Chemistry, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan. ohshima@chem.es.osaka-u.ac.jp
authors.forename: Takashi
authors.initials: T
authors.lastname: Ohshima
authors.forename: Yoshihiro
authors.initials: Y
authors.lastname: Yamamoto
authors.forename: Usaji
authors.initials: U
authors.lastname: Takaki
authors.forename: Yoshihisa
authors.initials: Y
authors.lastname: Inoue
authors.forename: Takuya
authors.initials: T
authors.lastname: Saeki
authors.forename: Kenji
authors.initials: K
authors.lastname: Itou
authors.forename: Yusuke
authors.initials: Y
authors.lastname: Maegawa
authors.forename: Takanori
authors.initials: T
authors.lastname: Iwasaki
authors.forename: Kazushi
authors.initials: K
authors.lastname: Mashima