Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants

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 calculate...

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Guardado en:
Detalles Bibliográficos
Publicado: 2012
Materias:
CCSD
Hydrogen bond
Indirect nuclear spin-spin coupling constants
NMR
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_2210271X_v998_n_p98_Provasi
http://hdl.handle.net/20.500.12110/paper_2210271X_v998_n_p98_Provasi
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_2210271X_v998_n_p98_Provasi
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spelling paper:paper_2210271X_v998_n_p98_Provasi2023-06-08T16:35:11Z Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants CCSD Hydrogen bond Indirect nuclear spin-spin coupling constants NMR 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. © 2012 Elsevier B.V. 2012 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_2210271X_v998_n_p98_Provasi http://hdl.handle.net/20.500.12110/paper_2210271X_v998_n_p98_Provasi
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic CCSD
Hydrogen bond
Indirect nuclear spin-spin coupling constants
NMR
spellingShingle CCSD
Hydrogen bond
Indirect nuclear spin-spin coupling constants
NMR
Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
topic_facet CCSD
Hydrogen bond
Indirect nuclear spin-spin coupling constants
NMR
description 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. © 2012 Elsevier B.V.
title Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title_short Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title_full Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title_fullStr Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title_full_unstemmed Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
title_sort analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants
publishDate 2012
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_2210271X_v998_n_p98_Provasi
http://hdl.handle.net/20.500.12110/paper_2210271X_v998_n_p98_Provasi
_version_ 1768545118010212352

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