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Um estudo teórico relativo à não-linearidade da ligação de hidrogênio em sistemas heterocíclicos C2H4O-C2H2 e C2H4S-C2H2

2007; Brazilian Chemical Society; Volume: 30; Issue: 5 Linguagem: Inglês

10.1590/s0100-40422007000500022

ISSN

1678-7064

Autores

Boaz G. Oliveira, Regiane C. M. U. Araújo, Antônio B. Carvalho, Mozart N. Ramos,

Tópico(s)

Various Chemistry Research Topics

Resumo

S-C 2 H 2 HETEROCYCLIC SYSTEMS.B3LYP/6-31G(d,p) calculations were used to determine the optimized geometries of the C 2 H 4 O-C 2 H 2 and C 2 H 4 S-C 2 H 2 heterocyclic hydrogen-bonded complexes.Results of structural, rotational, electronic and vibrational parameters indicate that the hydrogen bonding is non-linear due to the π bond of the acetylene interacting with the hydrogen atoms of the methyl groups of the three-membered rings.Moreover, the theoretical investigation showed that the non-linearity is much more intriguing, since there is a structural disjunction on the acetylene within the heterocyclic system.

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