Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 7--spiroalkanes |
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Authors: | Krivdin Leonid B |
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Institution: | Department of Chemistry, Technical Academy of Angarsk, Tchaikovsky Ave. 60, Angarsk 665835, Russia. krivdin@irk.ru |
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Abstract: | Carbon-carbon spin-spin coupling constants were calculated at the SOPPA level for a series of seven classical spiroalkanes, spiro2.2]pentane, spiro2.3]hexane, spiro2.4]heptane, spiro2.5]octane, spiro3.3]heptane, spiro4.4]nonane and spiro5.5]undecane, with special focus upon couplings involving and/or across spiro carbons. Many interesting structural trends were investigated originating in specific geometries and unusual bonding environments at the spiro carbon. |
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Keywords: | NMR carbon–carbon spin–spin coupling constants spiroalkanes SOPPA basis set electronic correlation multipath coupling mechanism hybridization effects |
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