The structural dependence of 13C, 13C coupling constants in cyclopropanes |
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Authors: | Michael Stcker |
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Institution: | Michael Stöcker |
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Abstract: | The smallest one-bond carbon—carbon coupling constants of cyclopropane derivatives have been measured for 1-13C]cyclopropane-1,1-dicarboxylic acid and cyclopropanecarboxylic acid. The 13C, 13C coupling constants of cyclopropylcarbinol have also been determined. The dependence of 1J(CC) of the three-membered ring on different substituents and hybridization effects is evaluated. The carbon—carbon coupling constant of the unsubstituted cyclopropane is discussed on the basis of self-consistent perturbation theory (SCPT) and s character calculations (localized bond orbitals), and the results are compared with the experimental finding. It is shown that the 1J (CC) can be interpreted by assuming a dual-pathway coupling mechanism. |
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