Journal
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
Volume 22, Issue 5, Pages 968-U239Publisher
SOC BRASILEIRA QUIMICA
DOI: 10.1590/S0103-50532011000500022
Keywords
energy barriers; methylamine; dimethylamine; trimethylamine; CCSD//B3LYP
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Funding
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)
- Fundacao de Amparo a Pesquisa do Estado de So Paulo (FAPESP)
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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.
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