Premium
NMR spin–spin coupling constants and hyperconjugative interactions
Author(s) -
Contreras R. H.,
Suardíaz R.,
Pérez C.,
CrespoOtero R.,
San Fabián J.,
de la Vega J. M. García
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22136
Subject(s) - coupling constant , chemistry , propagator , spin (aerodynamics) , fermi contact interaction , computational chemistry , spin polarization , coupling (piping) , polarization (electrochemistry) , quantum mechanics , physics , thermodynamics , materials science , hyperfine structure , metallurgy , electron
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 1 J 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 3 J HH (180°) < 3 J HH (0°) known in the literature for some amino acids. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom