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

ŞENYEL M., Alver O., PARLAK C.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.71, no.3, pp.830-834, 2008 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 71 Issue: 3
  • Publication Date: 2008
  • Doi Number: 10.1016/j.saa.2008.02.005
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.830-834
  • Keywords: NMR, H-1, C-13, N-15, Coupling constants, 3-Piperidino-propylamine, GIAO, DFT, CHEMICAL-SHIFTS, AB-INITIO, DFT, COMPLEX, GIAO, SPECTRA
  • Anadolu University Affiliated: Yes

Abstract

Proton coupled and decoupled C-13, H-1, N-15, 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 (C8H18N2) have been determined. Solvent effects on chemical shifts have been investigated by using CDCl3 and DMSO. Molecular mobility of the title molecule has also been investigated by performing C-13 NMR spin-lattice relaxation firm (T-1) measurements. C-13. H-1 and N-15 NMR chemical shifts and (1-3)J(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. (C) 2008 Elsevier B.V. All rights reserved.