CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds

The electronic origin of intermolecular 2hJ(A,D) and 1hJ(A,H) couplings is discussed by means of the CLOPPA-IPPP approach in several model complexes with D-H⋯A hydrogen bonds. It is found that the origin of these couplings is mainly due to the interaction between the acceptor σ lone pair and vacant...

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Detalles Bibliográficos
Autores principales: Giribet, Claudia Gloria, Ruiz de Azúa, Martín César
Publicado: 2005
Materias:
Complexation
Molecular dynamics
Molecular structure
CLOPPA-IPPP approach
Molecular orbitals
Spin-spin coupling constants
Hydrogen bonds
deuterium
hydrogen
algorithm
article
chemical model
chemistry
electron
hydrogen bond
nuclear magnetic resonance spectroscopy
Algorithms
Deuterium
Electrons
Hydrogen
Hydrogen Bonding
Magnetic Resonance Spectroscopy
Models, Chemical
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v109_n51_p11980_Giribet
http://hdl.handle.net/20.500.12110/paper_10895639_v109_n51_p11980_Giribet
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10895639_v109_n51_p11980_Giribet
record_format dspace
spelling paper:paper_10895639_v109_n51_p11980_Giribet2023-06-08T16:06:21Z CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds Giribet, Claudia Gloria Ruiz de Azúa, Martín César Complexation Molecular dynamics Molecular structure CLOPPA-IPPP approach Molecular orbitals Spin-spin coupling constants Hydrogen bonds deuterium hydrogen algorithm article chemical model chemistry electron hydrogen bond nuclear magnetic resonance spectroscopy Algorithms Deuterium Electrons Hydrogen Hydrogen Bonding Magnetic Resonance Spectroscopy Models, Chemical The electronic origin of intermolecular 2hJ(A,D) and 1hJ(A,H) couplings is discussed by means of the CLOPPA-IPPP approach in several model complexes with D-H⋯A hydrogen bonds. It is found that the origin of these couplings is mainly due to the interaction between the acceptor σ lone pair and vacant molecular orbitals localized in the D-H⋯A moiety, regardless of the donor and acceptor nuclei. The problem of the larger absolute value of 2hJ(A,D) compared to 1hJ(A,H) is also addressed. © 2005 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. 2005 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v109_n51_p11980_Giribet http://hdl.handle.net/20.500.12110/paper_10895639_v109_n51_p11980_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 Complexation
Molecular dynamics
Molecular structure
CLOPPA-IPPP approach
Molecular orbitals
Spin-spin coupling constants
Hydrogen bonds
deuterium
hydrogen
algorithm
article
chemical model
chemistry
electron
hydrogen bond
nuclear magnetic resonance spectroscopy
Algorithms
Deuterium
Electrons
Hydrogen
Hydrogen Bonding
Magnetic Resonance Spectroscopy
Models, Chemical
spellingShingle Complexation
Molecular dynamics
Molecular structure
CLOPPA-IPPP approach
Molecular orbitals
Spin-spin coupling constants
Hydrogen bonds
deuterium
hydrogen
algorithm
article
chemical model
chemistry
electron
hydrogen bond
nuclear magnetic resonance spectroscopy
Algorithms
Deuterium
Electrons
Hydrogen
Hydrogen Bonding
Magnetic Resonance Spectroscopy
Models, Chemical
Giribet, Claudia Gloria
Ruiz de Azúa, Martín César
CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds
topic_facet Complexation
Molecular dynamics
Molecular structure
CLOPPA-IPPP approach
Molecular orbitals
Spin-spin coupling constants
Hydrogen bonds
deuterium
hydrogen
algorithm
article
chemical model
chemistry
electron
hydrogen bond
nuclear magnetic resonance spectroscopy
Algorithms
Deuterium
Electrons
Hydrogen
Hydrogen Bonding
Magnetic Resonance Spectroscopy
Models, Chemical
description The electronic origin of intermolecular 2hJ(A,D) and 1hJ(A,H) couplings is discussed by means of the CLOPPA-IPPP approach in several model complexes with D-H⋯A hydrogen bonds. It is found that the origin of these couplings is mainly due to the interaction between the acceptor σ lone pair and vacant molecular orbitals localized in the D-H⋯A moiety, regardless of the donor and acceptor nuclei. The problem of the larger absolute value of 2hJ(A,D) compared to 1hJ(A,H) is also addressed. © 2005 American Chemical Society.
author Giribet, Claudia Gloria
Ruiz de Azúa, Martín César
author_facet Giribet, Claudia Gloria
Ruiz de Azúa, Martín César
author_sort Giribet, Claudia Gloria
title CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds
title_short CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds
title_full CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds
title_fullStr CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds
title_full_unstemmed CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds
title_sort cloppa-ippp analysis of electronic mechanisms of intermolecular 1hj(a,h) and2hj(a,d) spin-spin coupling constants in systems with d-h⋯a hydrogen bonds
publishDate 2005
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v109_n51_p11980_Giribet
http://hdl.handle.net/20.500.12110/paper_10895639_v109_n51_p11980_Giribet
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