期刊
MAGNETIC RESONANCE IN CHEMISTRY
卷 42, 期 6, 页码 500-511出版社
WILEY
DOI: 10.1002/mrc.1367
关键词
NMR; carbon-carbon spin-spin coupling constants; spiroalkanes; SOPPA; basis set; electronic correlation; multipath coupling mechanism; hybridization effects
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 (C) 2004 John Wiley Sons, Ltd.
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