Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/57880
Type: Artigo de periódico
Title: Theoretical calculations of the proton affinities of n-alkylaimines using the ONIOM method.
Author: Braga, AAC
Morgon, NH
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 (HR 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
ONIOM
Country: Brasil
Editor: Soc Brasileira Quimica
Rights: aberto
Identifier DOI: 10.1590/S0100-40422006000200002
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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