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Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 11?saturated carbocycles: a reference data set and a practical guide to structural elucidation

2004; Wiley; Volume: 43; Issue: 2 Linguagem: Inglês

10.1002/mrc.1515

1097-458X

Leonid B. Krivdin,

Asymmetric Synthesis and Catalysis

Magnetic Resonance in ChemistryVolume 43, Issue 2 p. 101-116 Research Article Non-empirical calculations of NMR indirect carbon–carbon coupling constants. Part 11—saturated carbocycles: a reference data set and a practical guide to structural elucidation† Leonid B. Krivdin, Corresponding Author Leonid B. Krivdin [email protected] A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky Street 1, 664033 Irkutsk, Russia Department of Chemistry, Technical Academy of Angarsk, Tchaikovsky Avenue 60, 665835 Angarsk, RussiaDepartment of Chemistry, Technical Academy of Angarsk, Tchaikovsky Avenue 60, 665835 Angarsk, Russia.===Search for more papers by this author Leonid B. Krivdin, Corresponding Author Leonid B. Krivdin [email protected] A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky Street 1, 664033 Irkutsk, Russia Department of Chemistry, Technical Academy of Angarsk, Tchaikovsky Avenue 60, 665835 Angarsk, RussiaDepartment of Chemistry, Technical Academy of Angarsk, Tchaikovsky Avenue 60, 665835 Angarsk, Russia.===Search for more papers by this author First published: 16 November 2004 https://doi.org/10.1002/mrc.1515Citations: 23 † For Part 10, see Ref. 10 AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Abstract Carbon–carbon spin–spin coupling constants, J(C,C), calculated at the SOPPA level for 50 mono-, bi- and polycycloalkanes in 10 previous papers are put in order and discussed on unified grounds. Basic structural trends of J(C,C) established in the original publications are summarized and briefly outlined for the representative series. Many unknown couplings are predicted with high reliability, and this provides a good reference data set and a practical guide to the structural elucidation of saturated carbocycles by means of J(C,C) coupling constants. Copyright © 2004 John Wiley & Sons, Ltd. REFERENCES 1Sauer SPA, Krivdin LB. Magn. Reson. Chem. 2004; 42: 671. 2Krivdin LB, Sauer SPA, Peralta JE, Contreras RH. Magn. Reson. Chem. 2002; 40: 187. 3Krivdin LB. Magn. Reson. Chem. 2004; 42: 500. 4Krivdin LB. Magn. Reson. Chem. 2003; 41: 91. 5Krivdin LB. Magn. Reson. Chem. 2003; 41: 417. 6Krivdin LB. Magn. Reson. Chem. 2003; 41: 885. 7Krivdin LB. Magn. Reson. 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