Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants
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 cal...
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00268976_v116_n18_p2396_Caputo |
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todo:paper_00268976_v116_n18_p2396_Caputo2023-10-03T14:37:19Z Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants Caputo, M.C. Alkorta, I. Provasi, P.F. Sauer, S.P.A. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00268976_v116_n18_p2396_Caputo |
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Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 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 |
| topic_facet |
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 |
| 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. © 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group. |
| format |
JOUR |
| author |
Caputo, M.C. Alkorta, I. Provasi, P.F. Sauer, S.P.A. |
| author_facet |
Caputo, M.C. Alkorta, I. Provasi, P.F. Sauer, S.P.A. |
| author_sort |
Caputo, M.C. |
| title |
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants |
| title_short |
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants |
| title_full |
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants |
| title_fullStr |
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants |
| title_full_unstemmed |
Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants |
| title_sort |
analysis of the interactions in fccf:(h2o) and fccf:(h2o)2 complexes through the study of their indirect spin–spin coupling constants |
| url |
http://hdl.handle.net/20.500.12110/paper_00268976_v116_n18_p2396_Caputo |
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