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dc.contributor.author
Provasi, Patricio Federico  
dc.contributor.author
Caputo, Maria Cristina  
dc.contributor.author
Sauer, Stephan P. A.  
dc.contributor.author
Alkorta, Ibon  
dc.contributor.author
Elguero, José  
dc.date.available
2022-12-27T13:30:30Z  
dc.date.issued
2012-10  
dc.identifier.citation
Provasi, Patricio Federico; Caputo, Maria Cristina; Sauer, Stephan P. A.; Alkorta, Ibon; Elguero, José; Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants; Elsevier; Computational and Theoretical Chemistry; 998; 10-2012; 98-105  
dc.identifier.issn
2210-271X  
dc.identifier.uri
http://hdl.handle.net/11336/182501  
dc.description.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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
CCSD  
dc.subject
HYDROGEN BOND  
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INDIRECT NUCLEAR SPIN-SPIN COUPLING CONSTANTS  
dc.subject
NMR  
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Física Atómica, Molecular y Química  
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Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated 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
2021-12-03T20:39:44Z  
dc.journal.volume
998  
dc.journal.pagination
98-105  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina  
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: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca  
dc.description.fil
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España  
dc.description.fil
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España  
dc.journal.title
Computational and Theoretical Chemistry  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2210271X12003404  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.comptc.2012.07.002  

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