Geometria de equilíbrio da molécula de Azadiracthin através de métodos semiempíricos e Ab initio em comparação com os dados experimentais fornecidos pela difração de raios X
The azadiracthin is a molecule with many biological applications in the pest control and in the treatment of human diseases. For this reason the geometry study of this molecular structure is essential to understand the biochemical process which it is involved. The study of equilibrium geometries was...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Universidade Estadual Paulista
2018-04-01
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| Series: | Eclética Química |
| Online Access: | https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/22 |
| Summary: | The azadiracthin is a molecule with many biological applications in the pest control and in the treatment of human diseases. For this reason the geometry study of this molecular structure is essential to understand the biochemical process which it is involved. The study of equilibrium geometries was performed with the aid of quantum mechanics approach that can determine the structures with the least energetic state. The importance of this kind of study is verified when there is experimental data reproducibility by quantum calculations. In this work it was performed calculations of electronic structure with different approaches in order to try reproducing the experimental data base in X ray. The PM6 semi-empirical method was that showed the highest reproducibility of the experimental data. This result optimized yet the relation between computational cost and the good data reproducibility, because it is known that the PM6 semi-empirical method has the computationally less cost that the ab initio approaches that were used in this study. |
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| ISSN: | 1678-4618 |