Molecular structure, NMR analyses, density functional theory and ab initio Hartree–Fock calculations of 3-phenylpropylamine

Abstract

Abstract 1H, 13C, DEPT, COSY, NOESY and HETCOR NMR spectra of 3-phenylpropylamine (3-PPA) have been reported in chloroform-d, dichloromethane-d, methanol-d, dimethylsulfoxide-d and acetone-d. Solvent effects on nuclear magnetic shielding and spin–spin coupling constants have been investigated. Molecular geometry and 1H, 13C NMR chemical shifts of 3-PPA (C9H13N) have been calculated by means of the Hartree–Fock (HF), Becke–Lee–Yang–Parr (BLYP) and Becke-3–Lee–Yang–Parr (B3LYP) density functional methods with 6-311++G(d,p) basis set, respectively. The optimized structural parameters (bond lengths, bond and dihedral angles) of 3-PPA have been calculated with HF, BLYP and B3LYP at 6-311++G(d,p) level in the solvents used in this study.