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Abstract:

A theoretical study of FCCF:(H2O)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions are observed in the complexes: H···π and H···F hydrogen bonds and O···FC tetrel 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 water molecules. The exceptional sensitivity shown by these coupling constants to the presence of water molecules is quite notorious and can provide information on the bonding structure of the molecule. © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group.

Registro:

Documento: Artículo
Título:Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants
Autor:Caputo, M.C.; Alkorta, I.; Provasi, P.F.; Sauer, S.P.A.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires y IFIBA–CONICET-UBA, Ciudad Universitaria, Buenos Aires, Argentina
Instituto de Química Médica (C.S.I.C.), Madrid, Spain
Department of Physics–IMIT–CONICET, Northeastern University, Corrientes, Argentina
Department of Chemistry, University of Copenhagen, Copenhagen Ø, Denmark
Palabras clave:difluoroacetylene; hydrogen bond; Spin–spin coupling constants; tetrel bond; weak interaction; Hydrogen bonds; Molecules; Bonding structure; Computational level; Coupling constants; difluoroacetylene; Intramolecular coupling; Presence of water; Spin coupling constants; Weak interactions; Complexation
Año:2018
Volumen:116
Número:18
Página de inicio:2396
Página de fin:2405
DOI: http://dx.doi.org/10.1080/00268976.2018.1488006
Título revista:Molecular Physics
Título revista abreviado:Mol. Phys.
ISSN:00268976
CODEN:MOPHA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v116_n18_p2396_Caputo

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Citas:

---------- APA ----------
Caputo, M.C., Alkorta, I., Provasi, P.F. & Sauer, S.P.A. (2018) . Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants. Molecular Physics, 116(18), 2396-2405.
http://dx.doi.org/10.1080/00268976.2018.1488006
---------- CHICAGO ----------
Caputo, M.C., Alkorta, I., Provasi, P.F., Sauer, S.P.A. "Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants" . Molecular Physics 116, no. 18 (2018) : 2396-2405.
http://dx.doi.org/10.1080/00268976.2018.1488006
---------- MLA ----------
Caputo, M.C., Alkorta, I., Provasi, P.F., Sauer, S.P.A. "Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants" . Molecular Physics, vol. 116, no. 18, 2018, pp. 2396-2405.
http://dx.doi.org/10.1080/00268976.2018.1488006
---------- VANCOUVER ----------
Caputo, M.C., Alkorta, I., Provasi, P.F., Sauer, S.P.A. Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants. Mol. Phys. 2018;116(18):2396-2405.
http://dx.doi.org/10.1080/00268976.2018.1488006