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

Centre for Comparative & Evolutionary Psychology

Research output: Contribution to journal › Article › peer-review

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 ¹J_CH, 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°) < ³J_HH(0°) known in the literature for some amino acids.

Original language	English
Pages (from-to)	532-539
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	110
Issue number	3
DOIs	https://doi.org/10.1002/qua.22136
Publication status	Published - 5 Mar 2010

Keywords

Coupling constants
Hyperconjugative interactions
Natural bond orbitals
NJC
NMR

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10.1002/qua.22136

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keywords = "Coupling constants, Hyperconjugative interactions, Natural bond orbitals, NJC, NMR",

author = "Contreras, {R. H.} 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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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 - 2010/3/5

Y1 - 2010/3/5

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 3J HH (180°) < 3JHH(0°) known in the literature for some amino acids.

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 3J HH (180°) < 3JHH(0°) known in the literature for some amino acids.

KW - Coupling constants

KW - Hyperconjugative interactions

KW - Natural bond orbitals

KW - NJC

KW - NMR

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

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ER -

NMR spin-spin coupling constants and hyperconjugative interactions

Abstract

Keywords

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