Theoretical and experimental investigation of 3-piperidino-propylamine and spectroscopic characterization of some compounds obtained with 3-piperidino-propylamine

13C, 1H, 15N, DEPT, COSY, HETCOR, INADEQUATE NMR spectra, FT-IR and Raman spectra and the vibrational spectral assignments of the 3-piperidino-propylamine (3-pipa) have been reported for the first time. Magnitude of nJ(C, H) (n = 1, 2, 3) coupling constants of 3-pipa (C8H18N2) have been determined. Solvent effects on chemical shifts have been investigated using CDCl3 and DMSO-d6. 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. The molecular geometry and vibrational frequencies of 3-pipa have been calculated by using the Hartree-Fock and density functional methods (BLYP and B3LYP) with 6-31G(d) basis set. Finally, two novel ferrocene derivatives, N-(3-piperidin-1-ylpropyl)ferrocenamide (Fc-3pipa) and [ 1'-( 1H-1,2,3-Benzotriazol-2-yl ),1-( 3-( piperidin-1-yl )propan-1-amino)dicarbonyl]ferrocene (1'-Bt-1-(3-pipa)-Fc(CO)2) molecules, have been prepared. Structural verification has been conducted with 1H, 13C, DEPT, HETCOR, COSY NMR, FT-IR and UV/Vis spectroscopy. 13C, 1H NMR chemical shifts of synthesized compounds have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set.