| Revista: | Ecletica quimica |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000366675 |
| ISSN: | 0100-4670 |
| Autors: | Essa, A. H1 Jalbout, A. F2 |
| Institucions: | 1University of Basrah, College of Science, Basrah. Irak 2Universidad Nacional Autónoma de México, Instituto de Química, México, Distrito Federal. México |
| Any: | 2008 |
| Període: | Ene-Mar |
| Volum: | 33 |
| Número: | 1 |
| Paginació: | 71-76 |
| País: | Brasil |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Experimental, aplicado |
| Resumen en inglés | The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]-tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution |
| Disciplines | Química |
| Paraules clau: | Química farmacéutica, VIH, Azidotimidina, Piperina, Antirretrovirales, Estructura química, Propiedades electrónicas |
| Keyword: | Chemistry, Medicinal chemistry, HIV, Azidothymidine, Piperine, Antiretrovirals, Chemical structure, Electronic properties |
| Text complet: | Texto completo (Ver HTML) |
