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dc.contributor.author
Caputo, Maria Cristina
dc.contributor.author
Alkorta, Ibon
dc.contributor.author
Provasi, Patricio Federico
dc.contributor.author
Sauer, Stephan P. A.
dc.date.available
2018-08-15T18:36:06Z
dc.date.issued
2017-12
dc.identifier.citation
Caputo, Maria Cristina; Alkorta, Ibon; Provasi, Patricio Federico; Sauer, Stephan P. A.; Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants; Taylor & Francis Ltd; Molecular Physics; 116; 18; 12-2017; 2396-2405
dc.identifier.issn
0026-8976
dc.identifier.uri
http://hdl.handle.net/11336/55693
dc.description.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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Taylor & Francis Ltd
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Difluoroacetylene
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Hydrogen Bond
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Spin&Ndash;Spin Coupling Constants
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Tetrel Bond
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Weak Interaction
dc.subject.classification
Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-08-10T17:47:05Z
dc.journal.volume
116
dc.journal.number
18
dc.journal.pagination
2396-2405
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Alkorta, Ibon. Instituto de Química Médica (c.s.i.c.), Madrid, Spain;; España
dc.description.fil
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Instituto de Química Médica (c.s.i.c.), Madrid, España; España
dc.description.fil
Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca
dc.journal.title
Molecular Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/full/10.1080/00268976.2018.1488006
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/00268976.2018.1488006
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