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

Senyel M., ÜNAL A., Alver Ö.

Comptes Rendus Chimie, vol.12, no.6-7, pp.808-815, 2009 (SCI-Expanded, Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 12 Issue: 6-7
  • Publication Date: 2009
  • Doi Number: 10.1016/j.crci.2008.11.002
  • Journal Name: Comptes Rendus Chimie
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.808-815
  • Keywords: 3-Phenylpropylamine, DFT, HF, Molecular structure, NMR, Solvent effect
  • Bilecik Şeyh Edebali University Affiliated: Yes

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. © 2008 Académie des sciences.