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Type: Artigo de periódico
Title: Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
Title Alternative: Theoretical calculations of the proton affinities of n-alkylamines using the ONIOM method
Author: Braga, Ataualpa A. C.
Morgon, Nelson H.
Abstract: 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.
Subject: n-alkylamines
proton affinities
Editor: Sociedade Brasileira de Química
Citation: Química Nova. Sociedade Brasileira de Química, v. 29, n. 2, p. 187-193, 2006.
Rights: aberto
Identifier DOI: 10.1590/S0100-40422006000200002
Date Issue: 1-Apr-2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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