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Abstract:

A theoretical study of FCCF:(HF). n complexes, with n= 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH. ...π interactions and those with FH. ...FC hydrogen bonds. The indirect spin-spin coupling constants have been calculated at the CCSD/aug-cc-pVTZ-. J computational level. Special attention has been paid to the dependence of the different intramolecular coupling constants in FCCF on the distance between the coupled nuclei and the presence or absence of the hydrogen fluoride molecule. The sensitivity shown by these coupling constants to the presence of hydrogen fluoride is quite notorious. © 2012 Elsevier B.V.

Registro:

Documento: Artículo
Título:Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
Autor:Provasi, P.F.; Caputo, M.C.; Sauer, S.P.A.; Alkorta, I.; Elguero, J.
Filiación:Department of Physics, University of Northeastern, Av. Libertad 5500, W 3404 AAS Corrientes, Argentina
Department of Physics, Universidad de Buenos Aires, IFIBA, Ciudad Universitaria, Capital, Argentina
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
Instituto de Química Médica (C.S.I.C.), Juan de la Cierva, 3, 28006 Madrid, Spain
Palabras clave:CCSD; Hydrogen bond; Indirect nuclear spin-spin coupling constants; NMR
Año:2012
Volumen:998
Página de inicio:98
Página de fin:105
DOI: http://dx.doi.org/10.1016/j.comptc.2012.07.002
Título revista:Computational and Theoretical Chemistry
Título revista abreviado:Comput. Theor. Chem.
ISSN:2210271X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_2210271X_v998_n_p98_Provasi

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Citas:

---------- APA ----------
Provasi, P.F., Caputo, M.C., Sauer, S.P.A., Alkorta, I. & Elguero, J. (2012) . Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants. Computational and Theoretical Chemistry, 998, 98-105.
http://dx.doi.org/10.1016/j.comptc.2012.07.002
---------- CHICAGO ----------
Provasi, P.F., Caputo, M.C., Sauer, S.P.A., Alkorta, I., Elguero, J. "Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants" . Computational and Theoretical Chemistry 998 (2012) : 98-105.
http://dx.doi.org/10.1016/j.comptc.2012.07.002
---------- MLA ----------
Provasi, P.F., Caputo, M.C., Sauer, S.P.A., Alkorta, I., Elguero, J. "Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants" . Computational and Theoretical Chemistry, vol. 998, 2012, pp. 98-105.
http://dx.doi.org/10.1016/j.comptc.2012.07.002
---------- VANCOUVER ----------
Provasi, P.F., Caputo, M.C., Sauer, S.P.A., Alkorta, I., Elguero, J. Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants. Comput. Theor. Chem. 2012;998:98-105.
http://dx.doi.org/10.1016/j.comptc.2012.07.002