Molecular orbital calculations of hydrogen-hydrogen coupling constants in substituted cyclopropanes |
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| Authors: | Paul D Ellis Gary E Maciel |
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| Institution: | 1. Department of Chemistry , University of California , Davis , California , 95616;2. Department of Chemistry , University of South Carolina , Columbia , South Carolina , 29208;3. Department of Chemistry , University of California , Davis , California , 95616 |
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| Abstract: | The SCF finite perturbation theory of indirect spin-spin coupling constants was applied to 2 J HH and 3 J HH in a series of mono-substituted cyclopropanes, C3H5X. where X=Li, H, CN, CO2H, COCH3, NH2, OH and F. The calculated results are qualitatively consistent with the experimental patterns exhibited by 2 J HH and 3 J HH. Problems were encountered for substituents for which through-space interactions may be important, particularly if X is a -I- substitutent. |
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