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.