The semiempirical derivation of 13C nuclear magnetic resonance chemical shifts. Hydrocarbons, alcohols, amines, ketones, and olefins

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.