Non‐empirical calculations of NMR indirect carbon–carbon coupling constants. Part 10 —Carbocages | Zendy

Krivdin Leonid B. | Zendy

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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.

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