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Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 6: propellanes |
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| Authors: | Krivdin Leonid B |
| Institution: | Department of Chemistry, Technical Academy of Angarsk, Tchaikovsky Avenue 60, 665835 Angarsk, Russia. krivdin@irk.ru |
| Abstract: | A full set of carbon-carbon coupling constants have been calculated at the SOPPA level in the series of six most representative propellanes. Special attention was focused on spin-spin couplings involving both bridgehead carbons, and these data were rationalized in terms of the multipath coupling mechanism and hybridization effects. Many unknown couplings in the propellane frameworks were predicted with high reliability. |
| Keywords: | NMR carbon–carbon spin–spin coupling constants propellanes bridgehead–bridgehead bond SOPPA basis set electronic correlation multipath coupling mechanism hybridization effects |
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