Geometrical isomerism and conformational charges of selected open-ring enaminones in its neutral and protonated forms

Enaminones are chemical compounds consisting of an amino group linked through a C C to a carbonyl group. They combine the ambident nucleophility of enamines with the ambident electrophility of enones. Open-ring enaminones probed to be excellent prodrugs of model primary amines because their transpor...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure. Theochem 2005-07, Vol.725 (1), p.63-68
Main Authors: Garro Martínez, Juan C., Zamarbide, Graciela N., Estrada, Mario R., Castro, Eduardo A.
Format: Article
Language:English
Subjects:
Ab initio geometry optimization
Conformation and site of protonation
Enaminone
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Enaminones are chemical compounds consisting of an amino group linked through a C C to a carbonyl group. They combine the ambident nucleophility of enamines with the ambident electrophility of enones. Open-ring enaminones probed to be excellent prodrugs of model primary amines because their transportation ability trough biological membranes, while some cyclic enaminones have been reported as effective anti-epiletic agents. Selected open-ring enaminones, has been subjected to quantum chemical studies with the assumption that their flexibility wills allow more precise complexation with the corresponding receptor. Various conformers were investigated in a search for structural coincidences with the anti-convulsants cyclic enaminones.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2005.01.038