The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence

The sign change of the intermolecular 2hJ(F,F) coupling in the (HF)2 dimer as a function of the F-F distance is discussed by means of the CLOPPA method. It is found that it is due to the competition of positive and negative contributions involving the interaction of the σ lone pair of the acceptor n...

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Autores principales: Giribet, C.G., Ruiz De Azúa, M.C.
Formato: JOUR
Materias:
Magnetic couplings
Magnetic properties
Molecular dynamics
Molecular structure
Perturbation techniques
Electronic systems
Intermolecular couplings
Magnetic perturbation
Molecular orbitals
Dimers
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v110_n40_p11575_Giribet
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_10895639_v110_n40_p11575_Giribet2023-10-03T16:04:35Z The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence Giribet, C.G. Ruiz De Azúa, M.C. Magnetic couplings Magnetic properties Molecular dynamics Molecular structure Perturbation techniques Electronic systems Intermolecular couplings Magnetic perturbation Molecular orbitals Dimers The sign change of the intermolecular 2hJ(F,F) coupling in the (HF)2 dimer as a function of the F-F distance is discussed by means of the CLOPPA method. It is found that it is due to the competition of positive and negative contributions involving the interaction of the σ lone pair of the acceptor nucleus with vacant molecular orbitals localized in the F-H⋯F moiety and with other molecular orbitals localized in the donor molecule. The origin of the sign of each contribution is fully determined by analyzing the response of the electronic system to the magnetic perturbation at the acceptor F nucleus. 2hJ(F,F) coupling in the FH⋯F -, which is positive for all F-F distances, is also analyzed in order to look for the differences with the former case. © 2006 American Chemical Society. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895639_v110_n40_p11575_Giribet
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Magnetic couplings
Magnetic properties
Molecular dynamics
Molecular structure
Perturbation techniques
Electronic systems
Intermolecular couplings
Magnetic perturbation
Molecular orbitals
Dimers
spellingShingle Magnetic couplings
Magnetic properties
Molecular dynamics
Molecular structure
Perturbation techniques
Electronic systems
Intermolecular couplings
Magnetic perturbation
Molecular orbitals
Dimers
Giribet, C.G.
Ruiz De Azúa, M.C.
The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
topic_facet Magnetic couplings
Magnetic properties
Molecular dynamics
Molecular structure
Perturbation techniques
Electronic systems
Intermolecular couplings
Magnetic perturbation
Molecular orbitals
Dimers
description The sign change of the intermolecular 2hJ(F,F) coupling in the (HF)2 dimer as a function of the F-F distance is discussed by means of the CLOPPA method. It is found that it is due to the competition of positive and negative contributions involving the interaction of the σ lone pair of the acceptor nucleus with vacant molecular orbitals localized in the F-H⋯F moiety and with other molecular orbitals localized in the donor molecule. The origin of the sign of each contribution is fully determined by analyzing the response of the electronic system to the magnetic perturbation at the acceptor F nucleus. 2hJ(F,F) coupling in the FH⋯F -, which is positive for all F-F distances, is also analyzed in order to look for the differences with the former case. © 2006 American Chemical Society.
format JOUR
author Giribet, C.G.
Ruiz De Azúa, M.C.
author_facet Giribet, C.G.
Ruiz De Azúa, M.C.
author_sort Giribet, C.G.
title The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
title_short The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
title_full The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
title_fullStr The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
title_full_unstemmed The sign and magnitude of2hJ(F,F) and1hJ(F,H) in FH⋯FH. A CLOPPA analysis of their distance dependence
title_sort sign and magnitude of2hj(f,f) and1hj(f,h) in fh⋯fh. a cloppa analysis of their distance dependence
url http://hdl.handle.net/20.500.12110/paper_10895639_v110_n40_p11575_Giribet
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