Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 7--spiroalkanes.
Carbon-carbon spin-spin coupling constants were calculated at the SOPPA level for a series of seven classical spiroalkanes, spiro[2.2]pentane, spiro[2.3]hexane, spiro[2.4]heptane, spiro[2.5]octane, spiro[3.3]heptane, spiro[4.4]nonane and spiro[5.5]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.
Krivdin
Leonid B
LB
Department of Chemistry, Technical Academy of Angarsk, Tchaikovsky Ave. 60, Angarsk 665835, Russia. krivdin@irk.ru
D000465:Algorithms; D000473:Alkanes / Q000032:analysis / Q000737:chemistry*; D002244:Carbon / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D013141:Spiro Compounds / Q000032:analysis / Q000737:chemistry*
D000473:Alkanes; D013141:Spiro Compounds; D002244:Carbon