A nuclear magnetic resonance and molecular-modelling study of cyclohexylamine and several N-substituted derivatives and their hydrochloride salts

Abstract

A ¹³C n.m.r. study has been carried out on cyclohexylamine and 11 of its N-substituted derivatives along with the corresponding hydrochloride salts; all of the observed resonances were assigned. An empirical set of chemical shift differences (Δδ) are suggested which allow the chemical shifts of this class of compound to be calculated with good agreement between the calculated and observed chemical values. Semiempirical charge calculations were carried out for all the compounds and the partial charge allocations related with the observed n.m.r. chemical shifts; the extent of correlation is discussed.