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Non‐empirical calculations of NMR indirect carbon–carbon coupling constants. Part 10 —Carbocages
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.1483
Subject(s) - chemistry , coupling constant , carbon fibers , computational chemistry , coupling (piping) , carbon 13 nmr , reinforced carbon–carbon , organic chemistry , quantum mechanics , mechanical engineering , materials science , physics , composite number , engineering , composite material
A comprehensive theoretical study of nine classical caged polycycloalkanes (tetrahedrane, prismane, homoprismane, quadricyclane, cubane, pentaprismane, hexaprismane, adamantane and diamantane) was carried out with special focus on the structural behavior of their J (C,C) values calculated at the SOPPA level. The structural behavior of J (C,C) in small carbocages is dominated by steric strain whereas in medium‐sized polycycloalkanes the J (C,C) values show no marked peculiarities and follow several well‐defined structural trends typical of other alicyclic compounds. Copyright © 2004 John Wiley & Sons, Ltd.