| Revista: | Quimica nova |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000313272 |
| ISSN: | 0100-4042 |
| Autores: | Braga, Ataualpa A.C1 Morgon, Nelson H |
| Instituciones: | 1Universidade Estadual de Campinas, Instituto de Quimica, Campinas, Sao Paulo. Brasil |
| Año: | 2006 |
| Periodo: | Abr |
| Volumen: | 29 |
| Número: | 2 |
| Paginación: | 187-193 |
| País: | Brasil |
| Idioma: | Portugués |
| Tipo de documento: | Artículo |
| Enfoque: | Experimental |
| Resumen en inglés | The ONIOM method was used to calculate the proton affinities (PA) of n-alkylamines (CnH2n+1NH2, n = 3 to 6, 8, 10, 12, 14, 16 and 18). The calculations were carried out at several levels (HF, MP2, B3LYP, QCISD(T), ...) using Pople basis sets and at the QCISD(T) level using basis sets developed by the generator coordinate method (GCM) and adapted to effective core potentials. PAs were also obtained through the GCM and high level methods, like ONIOM[QCISD(T)/6-31+G(2df,p):MP2/6-31G+G(d,p))//ONIOM[MP2/6-31+G(d,p):HF/6-31G]. The average error using the GCM, with respect to experimental data, was 3.4 kJ mol-1 |
| Disciplinas: | Química |
| Palabras clave: | Química orgánica, Alquilaminas, Afinidad protónica |
| Keyword: | Chemistry, Organic chemistry, Alkylamines, Proton affinity |
| Texto completo: | Texto completo (Ver HTML) |
