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The structural dependence of vicinal 13 C 13 C coupling constants in s ‐ cis ‐butane and cis ‐butane
Author(s) -
Klessinger Martin,
Cho JungHyuck
Publication year - 1983
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/omr.1270210802
Subject(s) - butane , vicinal , bicyclic molecule , chemistry , methylene , coupling constant , valence (chemistry) , computational chemistry , stereochemistry , medicinal chemistry , physics , organic chemistry , catalysis , particle physics
The dependence of three‐bond 13 C‐ 13 C couplings of cis ‐butane and cis ‐butene on the valence angle, the torsional angle of the methyl groups and methyl and methylene substituents is discussed on the basis of INDO‐SCPT calculations. The results support the interpretation of the experimental couplings between the bridgehead carbons of bicyclic hydrocarbons based on a multiple‐path mechanism.