CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes

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The cooperative effects on NMR indirect nuclear coupling constants are analyzed by means of the IPPPCLOPPA approach (where CLOPPA is the Contributions from Localized Orbitals within the Polarization Propagator Approach and IPPP is the Inner Projections of the Polarization Propagator). The decomposit...

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Autores principales: Giribet, C.G., Ruiz De Azúa, M.C.
Formato: JOUR
Materias:
Complexation
Electromagnetic wave polarization
Molecular interactions
Nuclear magnetic resonance
CLOPPA-IPPP analysis
Nuclear coupling constants
Polarization Propagator Approach
Spin-spin coupling constants
Hydrogen bonds
nitrile
article
chemistry
electron transport
hydrogen bond
quantum theory
Electron Transport
Hydrogen Bonding
Nitriles
Quantum Theory
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v112_n18_p4386_Giribet
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10895639_v112_n18_p4386_Giribet
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spelling todo:paper_10895639_v112_n18_p4386_Giribet2023-10-03T16:04:36Z CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes Giribet, C.G. Ruiz De Azúa, M.C. Complexation Electromagnetic wave polarization Molecular interactions Nuclear magnetic resonance CLOPPA-IPPP analysis Nuclear coupling constants Polarization Propagator Approach Spin-spin coupling constants Hydrogen bonds nitrile article chemistry electron transport hydrogen bond quantum theory Electron Transport Hydrogen Bonding Nitriles Quantum Theory The cooperative effects on NMR indirect nuclear coupling constants are analyzed by means of the IPPPCLOPPA approach (where CLOPPA is the Contributions from Localized Orbitals within the Polarization Propagator Approach and IPPP is the Inner Projections of the Polarization Propagator). The decomposition of the J coupling allows one to classify these effects as those due to changes in the geometric structure and those that directly involve the transmission mechanisms. This latter contribution admits a further classification, taking into account its electronic origin. As an example, the cooperative effects on intermolecular 2h(N,C) couplings of the linear complexes (CNH)n (n = 2, 3, 4) are discussed. © 2008 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_v112_n18_p4386_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
Electromagnetic wave polarization
Molecular interactions
Nuclear magnetic resonance
CLOPPA-IPPP analysis
Nuclear coupling constants
Polarization Propagator Approach
Spin-spin coupling constants
Hydrogen bonds
nitrile
article
chemistry
electron transport
hydrogen bond
quantum theory
Electron Transport
Hydrogen Bonding
Nitriles
Quantum Theory
spellingShingle Complexation
Electromagnetic wave polarization
Molecular interactions
Nuclear magnetic resonance
CLOPPA-IPPP analysis
Nuclear coupling constants
Polarization Propagator Approach
Spin-spin coupling constants
Hydrogen bonds
nitrile
article
chemistry
electron transport
hydrogen bond
quantum theory
Electron Transport
Hydrogen Bonding
Nitriles
Quantum Theory
Giribet, C.G.
Ruiz De Azúa, M.C.
CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes
topic_facet Complexation
Electromagnetic wave polarization
Molecular interactions
Nuclear magnetic resonance
CLOPPA-IPPP analysis
Nuclear coupling constants
Polarization Propagator Approach
Spin-spin coupling constants
Hydrogen bonds
nitrile
article
chemistry
electron transport
hydrogen bond
quantum theory
Electron Transport
Hydrogen Bonding
Nitriles
Quantum Theory
description The cooperative effects on NMR indirect nuclear coupling constants are analyzed by means of the IPPPCLOPPA approach (where CLOPPA is the Contributions from Localized Orbitals within the Polarization Propagator Approach and IPPP is the Inner Projections of the Polarization Propagator). The decomposition of the J coupling allows one to classify these effects as those due to changes in the geometric structure and those that directly involve the transmission mechanisms. This latter contribution admits a further classification, taking into account its electronic origin. As an example, the cooperative effects on intermolecular 2h(N,C) couplings of the linear complexes (CNH)n (n = 2, 3, 4) are discussed. © 2008 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 CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes
title_short CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes
title_full CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes
title_fullStr CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes
title_full_unstemmed CLOPPA-IPPP analysis of cooperative effects in hydrogen-bonded molecular complexes. Application to intermolecular2hJ(N,C) spin-spin coupling constants in linear (CNH)n Complexes
title_sort cloppa-ippp analysis of cooperative effects in hydrogen-bonded molecular complexes. application to intermolecular2hj(n,c) spin-spin coupling constants in linear (cnh)n complexes
url http://hdl.handle.net/20.500.12110/paper_10895639_v112_n18_p4386_Giribet
work_keys_str_mv AT giribetcg cloppaipppanalysisofcooperativeeffectsinhydrogenbondedmolecularcomplexesapplicationtointermolecular2hjncspinspincouplingconstantsinlinearcnhncomplexes
AT ruizdeazuamc cloppaipppanalysisofcooperativeeffectsinhydrogenbondedmolecularcomplexesapplicationtointermolecular2hjncspinspincouplingconstantsinlinearcnhncomplexes
_version_ 1807315820031770624

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