| Journal: | Ecletica quimica |
| Database: | PERIÓDICA |
| System number: | 000367002 |
| ISSN: | 0100-4670 |
| Authors: | Jalbout, A.F1 |
| Institutions: | 1Universidad Nacional Autónoma de México, Instituto de Química, México, Distrito Federal. México |
| Year: | 2008 |
| Season: | Jul-Sep |
| Volumen: | 33 |
| Number: | 3 |
| Pages: | 19-22 |
| Country: | Brasil |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Experimental |
| English abstract | The present investigation reports on the interaction of the C/O triplet atoms inside of the [60] fullerene (C60) species with small polar molecules (H2O, CH3OH, HF, NH3) using Density Functional Theory (DFT) calculations. The calculations show that in all the computed cases the encapuslated complexes with the molecules are more stable than without internal atoms |
| Disciplines: | Química, Física y astronomía |
| Keyword: | Fisicoquímica y química teórica, Química orgánica, Física de materia condensada, Fulerenos, Interacción, Moléculas polares, Teoría del funcional de la densidad (DFT), Absorción |
| Keyword: | Chemistry, Physics and astronomy, Organic chemistry, Physical and theoretical chemistry, Condensed matter physics, Fullerene, Interaction, Polar molecules, Density functional theory (DFT), Absorption |
| Full text: | Texto completo (Ver PDF) |
