title: Racemization barriers of 1,1'-binaphthyl and 1,1'-binaphthalene-2,2'-diol: a DFT study.
abstract: Density functional theory has been applied to the study of various pathways and transition states for the configurational inversion of 1,1'-binaphthyl (1) and 1,1'-binaphthalene-2,2'-diol (2). The preferred pathway is found to be anti with centrosymmetric transition state. Whereas the reaction path of 1 goes downhill from transition to ground state, in the case of 2 it contains one unexpected local minimum. Very satisfactory agreement with available experimental values of activation Gibbs energies is achieved.
authors.affiliation: Institute of Chemical Technology, Technická 5, 166 28 Prague 6, Czech Republic.
authors.forename: Ludek
authors.initials: L
authors.lastname: Meca
authors.forename: David
authors.initials: D
authors.lastname: Reha
authors.forename: Zdenek
authors.initials: Z
authors.lastname: Havlas