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Non‐empirical calculations of NMR indirect carbon–carbon coupling constants. Part 7—Spiroalkanes
Author(s) -
Krivdin Leonid B.
Publication year - 2004
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1367
Subject(s) - chemistry , undecane , heptane , nonane , octane , pentane , carbon fibers , coupling constant , computational chemistry , hexane , organic chemistry , materials science , physics , particle physics , composite number , composite material
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. Copyright © 2004 John Wiley & Sons, Ltd.