Please use this identifier to cite or link to this item:
|Type:||Artigo de periódico|
|Title:||Theoretical calculations of the proton affinities of n-alkylaimines using the ONIOM method.|
|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).|
|Editor:||Soc Brasileira Quimica|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.