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Type: Artigo de periódico
Title: Theoretical Calculations Of The Proton Affinities Of N-alkylamines Using The Oniom Method [cálculos Teóricos De Afinidades Por Próton De N-alquilaminas Usando O Método Oniom]
Author: Braga A.A.C.
Morgon N.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.
Rights: aberto
Identifier DOI: 
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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