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

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorFigueirêdo, Alessandra Marcone Tavares Alves de-
Autor(es): dc.creatorSilva, Washington Luís Vieira da-
Autor(es): dc.creatorLopes, Kelson Carvalho-
Autor(es): dc.creatorVentura, Elizete-
Autor(es): dc.creatorAraújo, Regiane de Cássia Maritan Ugulino de-
Autor(es): dc.creatorMonte, Silmar Andrade do-
Autor(es): dc.creatorSilva, João Bosco Paraíso da-
Autor(es): dc.creatorRamos, Mozart Neves-
Data de aceite: dc.date.accessioned2019-11-06T13:34:44Z-
Data de disponibilização: dc.date.available2019-11-06T13:34:44Z-
Data de envio: dc.date.issued2015-05-25-
Data de envio: dc.date.issued2015-05-25-
Data de envio: dc.date.issued2006-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/handle/123456789/5474-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/558546-
Descrição: dc.descriptionThe 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.-
Idioma: dc.languageen-
Direitos: dc.rightsA Revista Escola de Minas – REM - autoriza o depósito de cópia de artigos dos professores e alunos da UFOP no Repositório Institucional da UFOP. Contato em 12 set. 2013.-
Palavras-chave: dc.subjectHydrogen bond-
Palavras-chave: dc.subjectPropyne-
Título: dc.titleA theoretical study of hydrogen complexes of the X H- type between propyne and HF, HCL or HCN.-
Aparece nas coleções:Repositório Institucional - UFOP

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