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Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 7--spiroalkanes
Authors:Krivdin Leonid B
Institution:Department of Chemistry, Technical Academy of Angarsk, Tchaikovsky Ave. 60, Angarsk 665835, Russia. krivdin@irk.ru
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.
Keywords:NMR  carbon–carbon spin–spin coupling constants  spiroalkanes  SOPPA  basis set  electronic correlation  multipath coupling mechanism  hybridization effects
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