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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Detalles Bibliográficos
Publicado: 2018
Materias:
difluoroacetylene
hydrogen bond
Spin–spin coupling constants
tetrel bond
weak interaction
Hydrogen bonds
Molecules
Bonding structure
Computational level
Coupling constants
Intramolecular coupling
Presence of water
Spin coupling constants
Weak interactions
Complexation
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v116_n18_p2396_Caputo
http://hdl.handle.net/20.500.12110/paper_00268976_v116_n18_p2396_Caputo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00268976_v116_n18_p2396_Caputo
record_format dspace
spelling paper:paper_00268976_v116_n18_p2396_Caputo2023-06-08T14:54:01Z Analysis of the interactions in FCCF:(H2O) and FCCF:(H2O)2 complexes through the study of their indirect spin–spin coupling constants 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. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v116_n18_p2396_Caputo http://hdl.handle.net/20.500.12110/paper_00268976_v116_n18_p2396_Caputo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection 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
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.
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
publishDate 2018
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v116_n18_p2396_Caputo
http://hdl.handle.net/20.500.12110/paper_00268976_v116_n18_p2396_Caputo
_version_ 1768544719853322240

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