The semiempirical derivation of 13C nuclear magnetic resonance chemical shifts. Hydrocarbons, alcohols, amines, ketones, and olefins
- 1 August 1977
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 55 (15) , 2813-2828
- https://doi.org/10.1139/v77-391
Abstract
Substituent parameters were derived for the semiempirical determination of 13C chemical shifts in saturated hydrocarbons, alcohols, amines, ketones, and olefins. The olefin parameters are valid for six-membered rings and the remaining parameters for six-membered rings in chair conformations. The use of these parameters for the calculation of carbon resonances is illustrated with a number of examples.Keywords
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