Structure and identification of the amino-p-phenethylamine conformers

Abstract

This work reports the identification of the gas phase amino-p-phenethylamine (APEA) conformers with computed DFT stable structures. Two-colour mass-resolved multiphoton ionisation and hole burning spectroscopies have been used to find the number of conformers and record their spectra. The spectra show the presence of four well-characterized conformers, with origin bands paired off as gauche and anti conformers, in clear contrast to the five stable structures predicted by computational methods. Several criteria have been employed to relate the experimental spectra of the conformers to stable computed structures, the ionisation energies being the most reliable for unambiguous identification. The method can be applied to other small- and medium-size biological and organic molecules.