A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines

Journal of the Brazilian Chemical Society

Instituto de Estudos Avançados, São José dos Campos, Brazil¹  Machado, Francisco B. C¹  Nascimento, Júnior¹  Ferrão, Luiz F. A¹  Academia da Força Aérea, Pirassununga, Brazil¹  Roberto-Neto, Orlando¹  Instituto Tecnológico de Aeronáutica, São José dos Campos, Brazil¹  Pelegrini, Marina¹ 

关键词: energy barriers;    methylamine;    dimethylamine;    trimethylamine;    CCSD//B3LYP;   

DOI  :  10.1590/S0103-50532011000500022

学科分类：化学（综合）

来源: SciELO

【 摘 要 】

Barrier heights of the internal rotation and inversion motions of methylamine, dimethylamine and trimethylamine molecules were calculated with the CCSD(T)//B3LYP methodology in combination with the cc-pVTZ, cc-pVQZ, and cc-pCVTZ basis sets of Dunning. The complete basis set (CBS) extrapolation procedure and core-valence (CV) correlation effects are also examined to the barrier heights. Our best estimate results (CCSD(T)/CBS+CV//B3LYP/cc-pVQZ) are in very good agreement with the experimental data, indicating the use of this methodology to provide accurate predictions of structures and barrier heights for other systems.

【 授权许可】

Unknown