Theoretical Study on Regioselectivity of the Diels-Alder Reaction between 1,8-Dichloroanthracene and Acrolein.
Molecules
; 21(10)2016 Sep 23.
Article
in En
| MEDLINE
| ID: mdl-27669204
ABSTRACT
A theoretical study of the regioselectivity of the Diels-Alder reaction between 1,8-dichloroanthracene and acrolein is performed using DFT at the B3LYP/6-31G(d,p) level of theory. The FMO analysis, global and local reactivity indices confirmed the reported experimental results. Potential energy surface analysis showed that the cycloadditions (CAs) favor the formation of the anti product. These results are in good agreement with the reported results obtained experimentally where the anti is the major product.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Acrolein
/
Anthracenes
/
Models, Chemical
Language:
En
Journal:
Molecules
Journal subject:
BIOLOGIA
Year:
2016
Document type:
Article
Affiliation country: