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13 C 1 H spin–spin couplings in cyclic α,β‐unsaturated enones and their protonated derivatives. Measurements and quantum chemical calculations
Author(s) -
Schreurs J.,
Van NoordenMudde C. A. H.,
van de Ven L. J. M.,
de Haan J. W.
Publication year - 1980
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270130512
Subject(s) - enone , cndo/2 , protonation , quantum chemical , spin (aerodynamics) , chemistry , coupling constant , computational chemistry , quantum , chemical shift , physics , molecule , stereochemistry , quantum mechanics , organic chemistry , thermodynamics , ion
Direct and long‐range 13 C 1 H coupling constants are presented for the enone moieties of cyclopent‐2‐enone, cyclohex‐2‐enone and their protonated derivatives. A correlation is given between the experimental values and the results of quantum chemical calculations (CNDO/2, INDO). The existing calculations are modified in order to improve the relationship between the calculated and experimental results.

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