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The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in Localized Molecular Orbitals
Author(s) -
Sauer Stephan P. A.,
Provasi Patricio F.
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800119
Subject(s) - deuterium , kinetic isotope effect , coupling constant , chemistry , molecular orbital , methane , atomic orbital , anomaly (physics) , isotope , deuterium nmr , hydrogen , computational chemistry , molecule , atomic physics , physics , condensed matter physics , electron , nuclear physics , organic chemistry , particle physics
Anomaly explained: The secondary isotope effect on the carbon–hydrogen indirect nuclear spin–spin coupling constant in methane, which is larger than the primary isotope effect, is explained in terms of contributions to the coupling constant from localized molecular orbitals.