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Deuterium‐induced NMR isotope shifts for 13 C resonance frequencies of norbornane. Quantitative data for the dihedral angle dependence of vicinal shifts
Author(s) -
Aydin Rafet,
Frankmölle Walter,
Schmalz Dietmar,
Günther Harald
Publication year - 1988
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260260511
Subject(s) - norbornane , chemistry , vicinal , dihedral angle , deuterium , resonance (particle physics) , deuterium nmr , crystallography , carbon 13 nmr , kinetic isotope effect , isotope , ring (chemistry) , stereochemistry , computational chemistry , molecule , hydrogen bond , atomic physics , organic chemistry , nuclear physics , physics
The complete set of deuterium‐induced intrinsic 13 C NMR isotope shifts, n Δ( 13 C), for norbornane have been determined from the isotopomeric monodeuteriated systems, and the results are discussed with respect to structure. No correlation is found between 1 Δ values and the s character of the CD bond hybrid. For vicinal isotope effects, however, a quantitative correlation with the dihedral angles of the intervening 13 C‐CCD bond fragment can be formulated: | 3 Δ( 13 C) | (ppb) = 2.2 + [7.3 × 10 −3 (ϕ −117.8) 2 ] Negative 3 Δ values are found for bonding pathways in the five‐membered ring partial structure with an anti arrangement of the CCCD bond fragment.