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Non-empirical calculations of NMR indirect carbon-carbon coupling constants. Part 6: propellanes.

作者信息

Krivdin Leonid B

机构信息

Department of Chemistry, Technical Academy of Angarsk, Tchaikovsky Avenue 60, 665835 Angarsk, Russia.

出版信息

Magn Reson Chem. 2004 Jan;42(1):1-13. doi: 10.1002/mrc.1312.

DOI:10.1002/mrc.1312
PMID:14745811
Abstract

A full set of carbon-carbon coupling constants have been calculated at the SOPPA level in the series of six most representative propellanes. Special attention was focused on spin-spin couplings involving both bridgehead carbons, and these data were rationalized in terms of the multipath coupling mechanism and hybridization effects. Many unknown couplings in the propellane frameworks were predicted with high reliability.

摘要

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