A theoretical study of hydrogen complexes of the X H- type between propyne and HF, HCL or HCN.

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dc.contributor.authorFigueirêdo, Alessandra Marcone Tavares Alves de
dc.contributor.authorSilva, Washington Luís Vieira da
dc.contributor.authorLopes, Kelson Carvalho
dc.contributor.authorVentura, Elizete
dc.contributor.authorAraújo, Regiane de Cássia Maritan Ugulino de
dc.contributor.authorMonte, Silmar Andrade do
dc.contributor.authorSilva, João Bosco Paraíso da
dc.contributor.authorRamos, Mozart Neves
dc.date.accessioned2015-05-25T16:44:08Z
dc.date.available2015-05-25T16:44:08Z
dc.date.issued2006
dc.description.abstractThe present manuscript reports a systematic investigation of the basis set dependence of some properties of hydrogen-bonded (_ type) complexes formed by propyne and a HX molecule, where X= F, Cl and CN. The calculations have been performed at Hartree–Fock, MP2 and B3LYP levels. Geometries, H-bond energies and vibrational have been considered. The more pronounced effects on the structural parameters of the isolated molecules, as a result of complexation, are verified on RC C and HX bond lengths. As compared to double-_ (6-31G**), triple-_ (6-311G**) basis set leads to an increase of RC C bond distance, at all three computational levels. In the case where diffuse functions are added to both hydrogen and ‘heavy’ atoms, the effect is more pronounced. The propyne–HX structural parameters are quite similar to the corresponding parameters of acetylene–HX complexes, at all levels. The largest difference is obtained for hydrogen bond distance, RH, with a smaller value for propyne–HX complex, indicating a stronger bond. Concerning the electronic properties, the results yield the following ordering for H-bond energies, _E: propyne• • •HF > propyne• • •HCl > propyne• • •HCN. It is also important to point out that the inclusion of BSSE and zero-point energies (ZPE) corrections cause significant changes on_E. The smaller effect of ZPE is obtained for propyne• • •HCN at HF/6-311++G** level, while the greatest difference is obtained at MP2/6-31G** level for propyne• • •HF system. Concerning the IR vibrational it was obtained that larger shift can be associated with stronger hydrogen bonds. The more pronounced effect on the normal modes of the isolated molecule after the complexation is obtained for H X stretching frequency, which is shifted downward.pt_BR
dc.identifier.citationFIGUEIRÊDO, A. M. T. et al. A theoretical study of hydrogen complexes of the X H-_ type between propyne and HF, HCL or HCN. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 64, n. 2, p. 412-417, maio 2006. Disponível em: <https://www.sciencedirect.com/science/article/pii/S1386142505004026?via%3Dihub>. Acesso em: 09 abr. 2015.pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.saa.2005.07.038
dc.identifier.issn1807-0360
dc.identifier.urihttp://www.repositorio.ufop.br/handle/123456789/5474
dc.identifier.uri2https://www.sciencedirect.com/science/article/pii/S1386142505004026?via%3Dihub
dc.language.isoen_USpt_BR
dc.subjectHydrogen bondpt_BR
dc.subjectPropynept_BR
dc.titleA theoretical study of hydrogen complexes of the X H- type between propyne and HF, HCL or HCN.pt_BR
dc.typeArtigo publicado em periodicopt_BR
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