| Revista: | Journal of the Mexican Chemical Society |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000372664 |
| ISSN: | 1665-9686 |
| Autors: | Ghiasi, Reza1 Pasdar, Hoda2 |
| Institucions: | 1Islamic Azad University, Basic Science Faculty, Teherán. Irán 2Islamic Azad University, Chemistry Faculty, Teherán. Irán |
| Any: | 2012 |
| Període: | Oct-Dic |
| Volum: | 56 |
| Número: | 4 |
| Paginació: | 426-429 |
| País: | México |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Analítico, descriptivo |
| Resumen en inglés | The electronic structures and properties of the substituted boroles (C4H4BX2- ; X=H, BH2, CH3, NH2, OH) have been investigated using hybrid density functional B3LYP theory. Basic measures of aromatic character are derived from structure, chemical shift, and Nucleus-independent chemical shift (NICS). Energetic criteria suggest that X=OH enjoys conspicuous stabilization. Apart from aromatic stabilization energies the other descriptors of aromaticity vary to very similar trend. Electronic delocalization index (DI), and quantum atoms in molecules analysis (QTAIM) have been investigated in all compounds |
| Disciplines | Química, Ciencias de la computación, Física y astronomía |
| Paraules clau: | Química orgánica, Programación, Física de partículas y campos cuánticos, Aromaticidad, Teoría del funcional de la densidad (DFT), Delocalización |
| Keyword: | Chemistry, Computer science, Physics and astronomy, Organic chemistry, Programming, Particle physics and quantum fields, Aromaticity, Density functional theory (DFT), Delocalization |
| Text complet: | Texto completo (Ver HTML) |
