Work

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

Year: 2011

Type: article

Abstract: 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

Source: Journal of the Brazilian Chemical Society

DOI: 10.1590/s0103-50532011000500022

Authors: Júnior Nascimento, Marina Pelegrini, Luiz F. A Ferrão, Orlando Roberto-Neto, Francisco B. C Machado

Institutions: Instituto Tecnológico de Aeronáutica, Academia da Força Aérea, Instituto de Estudos Avançados da Universidade de São Paulo

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $275

Funders: Fundação de Amparo à Pesquisa do Estado de São Paulo, Conselho Nacional de Desenvolvimento Científico e Tecnológico