NMR spin-spin coupling constants and hyperconjugative interactions

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The potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization propagator expression for the Fermi contact term is applied for predicting...

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Autores principales: Contreras, R.H., Suardíaz, R., Pérez, C., Crespo-Otero, R., San Fabián, J., De La García Vega, J.M.
Formato: JOUR
Materias:
Coupling constants
Hyperconjugative interactions
Natural bond orbitals
NJC
NMR
Electronic factors
Fermi contact term
J coupling
Natural bond orbital
Qualitative analysis
Spin-spin coupling constants
Spin-spin couplings
Amino acids
Nuclear magnetic resonance
Organic acids
Sulfur compounds
Spin dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v110_n3_p532_Contreras
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00207608_v110_n3_p532_Contreras
record_format dspace
spelling todo:paper_00207608_v110_n3_p532_Contreras2023-10-03T14:18:40Z NMR spin-spin coupling constants and hyperconjugative interactions Contreras, R.H. Suardíaz, R. Pérez, C. Crespo-Otero, R. San Fabián, J. De La García Vega, J.M. Coupling constants Hyperconjugative interactions Natural bond orbitals NJC NMR Coupling constants Electronic factors Fermi contact term Hyperconjugative interactions J coupling Natural bond orbital Qualitative analysis Spin-spin coupling constants Spin-spin couplings Amino acids Nuclear magnetic resonance Organic acids Sulfur compounds Spin dynamics The potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization propagator expression for the Fermi contact term is applied for predicting factors affecting 1JCH, and comments are made about how to generalize those results to different types of one-bond spin-spin couplings. Moreover, the Natural J Coupling method is applied to get insight into electronic factors defining a. Karplus relationship of type 3J HH (180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc. Fil:Contreras, R.H. 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_00207608_v110_n3_p532_Contreras
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Coupling constants
Hyperconjugative interactions
Natural bond orbitals
NJC
NMR
Coupling constants
Electronic factors
Fermi contact term
Hyperconjugative interactions
J coupling
Natural bond orbital
Qualitative analysis
Spin-spin coupling constants
Spin-spin couplings
Amino acids
Nuclear magnetic resonance
Organic acids
Sulfur compounds
Spin dynamics
spellingShingle Coupling constants
Hyperconjugative interactions
Natural bond orbitals
NJC
NMR
Coupling constants
Electronic factors
Fermi contact term
Hyperconjugative interactions
J coupling
Natural bond orbital
Qualitative analysis
Spin-spin coupling constants
Spin-spin couplings
Amino acids
Nuclear magnetic resonance
Organic acids
Sulfur compounds
Spin dynamics
Contreras, R.H.
Suardíaz, R.
Pérez, C.
Crespo-Otero, R.
San Fabián, J.
De La García Vega, J.M.
NMR spin-spin coupling constants and hyperconjugative interactions
topic_facet Coupling constants
Hyperconjugative interactions
Natural bond orbitals
NJC
NMR
Coupling constants
Electronic factors
Fermi contact term
Hyperconjugative interactions
J coupling
Natural bond orbital
Qualitative analysis
Spin-spin coupling constants
Spin-spin couplings
Amino acids
Nuclear magnetic resonance
Organic acids
Sulfur compounds
Spin dynamics
description The potential of NMR spin-spin coupling constants as probes to study fine details of electronic molecular structures is briefly discussed in this work through two different examples. A qualitative analysis of the polarization propagator expression for the Fermi contact term is applied for predicting factors affecting 1JCH, and comments are made about how to generalize those results to different types of one-bond spin-spin couplings. Moreover, the Natural J Coupling method is applied to get insight into electronic factors defining a. Karplus relationship of type 3J HH (180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc.
format JOUR
author Contreras, R.H.
Suardíaz, R.
Pérez, C.
Crespo-Otero, R.
San Fabián, J.
De La García Vega, J.M.
author_facet Contreras, R.H.
Suardíaz, R.
Pérez, C.
Crespo-Otero, R.
San Fabián, J.
De La García Vega, J.M.
author_sort Contreras, R.H.
title NMR spin-spin coupling constants and hyperconjugative interactions
title_short NMR spin-spin coupling constants and hyperconjugative interactions
title_full NMR spin-spin coupling constants and hyperconjugative interactions
title_fullStr NMR spin-spin coupling constants and hyperconjugative interactions
title_full_unstemmed NMR spin-spin coupling constants and hyperconjugative interactions
title_sort nmr spin-spin coupling constants and hyperconjugative interactions
url http://hdl.handle.net/20.500.12110/paper_00207608_v110_n3_p532_Contreras
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AT suardiazr nmrspinspincouplingconstantsandhyperconjugativeinteractions
AT perezc nmrspinspincouplingconstantsandhyperconjugativeinteractions
AT crespooteror nmrspinspincouplingconstantsandhyperconjugativeinteractions
AT sanfabianj nmrspinspincouplingconstantsandhyperconjugativeinteractions
AT delagarciavegajm nmrspinspincouplingconstantsandhyperconjugativeinteractions
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