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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_2210271X_v998_n_p98_Provasi |
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todo:paper_2210271X_v998_n_p98_Provasi2023-10-03T16:40:28Z Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants Provasi, P.F. Caputo, M.C. Sauer, S.P.A. Alkorta, I. Elguero, J. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 Provasi, P.F. Caputo, M.C. Sauer, S.P.A. Alkorta, I. Elguero, J. 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. |
| format |
JOUR |
| author |
Provasi, P.F. Caputo, M.C. Sauer, S.P.A. Alkorta, I. Elguero, J. |
| author_facet |
Provasi, P.F. Caputo, M.C. Sauer, S.P.A. Alkorta, I. Elguero, J. |
| author_sort |
Provasi, P.F. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_2210271X_v998_n_p98_Provasi |
| work_keys_str_mv |
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1807322606141964288 |