Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
Theoretical calculations of the proton affinities of n-alkylamines using the ONIOM method
| dc.creator | Braga, Ataualpa A. C. | |
| dc.creator | Morgon, Nelson H. | |
| dc.date | 2006-04-01 | |
| dc.date | 2015-12-03T13:30:29Z | |
| dc.date | 2015-12-03T13:30:29Z | |
| dc.date.accessioned | 2018-03-29T01:24:36Z | |
| dc.date.available | 2018-03-29T01:24:36Z | |
| dc.identifier | Química Nova. Sociedade Brasileira de Química, v. 29, n. 2, p. 187-193, 2006. | |
| dc.identifier | 0100-4042 | |
| dc.identifier | S0100-40422006000200002 | |
| dc.identifier | 10.1590/S0100-40422006000200002 | |
| dc.identifier | http://dx.doi.org/10.1590/S0100-40422006000200002 | |
| dc.identifier | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422006000200002 | |
| dc.identifier | http://www.repositorio.unicamp.br/jspui/handle/REPOSIP/23708 | |
| dc.identifier | http://repositorio.unicamp.br/jspui/handle/REPOSIP/202403 | |
| dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1302636 | |
| dc.description | 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. | |
| dc.description | 187 | |
| dc.description | 193 | |
| dc.description | Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) | |
| dc.description | Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) | |
| dc.language | pt | |
| dc.publisher | Sociedade Brasileira de Química | |
| dc.relation | Química Nova | |
| dc.rights | aberto | |
| dc.source | SciELO | |
| dc.subject | n-alkylamines | |
| dc.subject | proton affinities | |
| dc.subject | ONIOM | |
| dc.title | Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM | |
| dc.title | Theoretical calculations of the proton affinities of n-alkylamines using the ONIOM method | |
| dc.type | Artículos de revistas |