Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 10--carbocages

Leonid B Krivdin

doi:10.1002/mrc.1483

Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 10--carbocages

Magn Reson Chem. 2004 Nov;42(11):919-30. doi: 10.1002/mrc.1483.

Author

Leonid B Krivdin¹

Affiliation

¹ Department of Chemistry, Technical Academy of Angarsk, Tchaikovsky Avenue 60, 665835 Angarsk, Russia. [email protected]

PMID: 15386542
DOI: 10.1002/mrc.1483

Abstract

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.