NMR spin-spin coupling constants and hyperconjugative interactions

R.H. Contreras; R. Suardíaz; C. Pérez; R. Crespo-Otero; J. San Fabián; J.M. De La García Vega

doi:10.1002/qua.22136

NMR spin-spin coupling constants and hyperconjugative interactions

R.H. Contreras, R. Suardíaz, C. Pérez, R. Crespo-Otero, J. San Fabián, J.M. De La García Vega

School of Biochemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

13 Citations (Scopus)

Abstract

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 3JHH(180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

Original language	Undefined/Unknown
Journal	International Journal of Quantum Chemistry
DOIs	https://doi.org/10.1002/qua.22136
Publication status	Published - 29 Jun 2009

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title = "NMR spin-spin coupling constants and hyperconjugative interactions",

abstract = "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 3JHH(180°) < 3JHH(0°) known in the literature for some amino acids. {\textcopyright} 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010",

author = "R.H. Contreras and R. Suard{\'i}az and C. P{\'e}rez and R. Crespo-Otero and {San Fabi{\'a}n}, J. and {De La Garc{\'i}a Vega}, J.M.",

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T1 - NMR spin-spin coupling constants and hyperconjugative interactions

AU - Contreras, R.H.

AU - Suardíaz, R.

AU - Pérez, C.

AU - Crespo-Otero, R.

AU - San Fabián, J.

AU - De La García Vega, J.M.

PY - 2009/6/29

Y1 - 2009/6/29

N2 - 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 3JHH(180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

AB - 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 3JHH(180°) < 3JHH(0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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U2 - 10.1002/qua.22136

DO - 10.1002/qua.22136

M3 - Article (Academic Journal)

SN - 0020-7608

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

ER -

NMR spin-spin coupling constants and hyperconjugative interactions

Abstract

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