Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.creator | Caputo, Maria Cristina | - |
| dc.creator | Alkorta, Ibon | - |
| dc.creator | Provasi, Patricio Federico | - |
| dc.creator | Sauer, Stephan P. A. | - |
| dc.date | 2018-08-15T18:36:06Z | - |
| dc.date | 2018-08-15T18:36:06Z | - |
| dc.date | 2017-12 | - |
| dc.date | 2018-08-10T17:47:05Z | - |
| dc.date.accessioned | 2019-04-29T15:46:25Z | - |
| dc.date.available | 2019-04-29T15:46:25Z | - |
| dc.date.issued | 2017-12 | - |
| dc.identifier | 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 | 0026-8976 | - |
| dc.identifier | http://hdl.handle.net/11336/55693 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/301627 | - |
| dc.description | 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.description | 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: Alkorta, Ibon. Instituto de Química Médica (c.s.i.c.), Madrid, Spain;; España | - |
| dc.description | 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: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | Taylor & Francis Ltd | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/full/10.1080/00268976.2018.1488006 | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/00268976.2018.1488006 | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.subject | DIFLUOROACETYLENE | - |
| dc.subject | HYDROGEN BOND | - |
| dc.subject | SPIN–SPIN COUPLING CONSTANTS | - |
| dc.subject | TETREL BOND | - |
| dc.subject | WEAK INTERACTION | - |
| dc.subject | Astronomía | - |
| dc.subject | Ciencias Físicas | - |
| dc.subject | 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:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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