Quantum chemical study on asymmetric allylation of benzaldehyde in the presence of chiral allylboronate.
J Zhejiang Univ Sci B
; 6(6): 606-10, 2005 Jun.
Article
em En
| MEDLINE
| ID: mdl-15909353
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.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Benzaldeídos
/
Ácidos Borônicos
/
Modelos Moleculares
/
Modelos Químicos
Tipo de estudo:
Evaluation_studies
/
Prognostic_studies
Idioma:
En
Ano de publicação:
2005
Tipo de documento:
Article