Resumo

GONZALEZ HERRERA, Rolvideer Javier; MARTINEZ RAMIREZ, Karen Ramona; NUNEZ, Jesús Alberto  e  MOLAS BENITEZ, Daniela. Conformational study of 1-butene. Rep. cient. FACEN [online]. 2019, vol.10, n.2, pp.69-76. ISSN 2222-145X.  https://doi.org/10.18004/rcfacen.2019.10.2.69.

The stable rotamers of 1-butene have been theoretically investigated, as well as the conformational abundance in its fundamental electronic state, in the gas phase and in normal conditions of pressure and temperature. The density functional method (DFT) was used, with the hybrid functionalities B3LYP, BHandHLYP and Dunning bases aug-cc-PVnZ (n = D, T, Q), incorporated in the Gaussian 03 professional package. Three are reported stabile conformers, including two optical isomers with non-planar conformation in skew position and a planar conformation in the cis position. The reative abundance determined for the planar and non-planar conformation is approximately 70:30.

Palavras-chave : 1-butene; conformers; DFT; theoretical study.

        · resumo em Espanhol     · texto em Espanhol     · Espanhol ( pdf )