1H, 13C, 15N NMR and nJ(C, H) coupling constants investigation of 3-piperidino-propylamine: A combined experimental and theoretical study

Abstract

Proton coupled and decoupled 13C, 1H, 15N, DEPT, COSY, HETCOR and INADEQUATE NMR spectra of 3-piperidino-propylamine (3-pipa) have been reported for the first time. In order to provide a precise structural elucidation, the magnitude of n J(C, H) ( n = 1, 2, 3) coupling constants of 3-pipa (C 8H 18N 2) have been determined. Solvent effects on chemical shifts have been investigated by using CDCl 3 and DMSO. Molecular mobility of the title molecule has also been investigated by performing 13C NMR spin-lattice relaxation time ( T 1) measurements. 13C, 1H and 15N NMR chemical shifts and 1–3J(C, H) coupling constants of 3-pipa have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.