Determination of the some physical properties by quantum chemical calculations and spectroscopic methods of 3-phenyl-1-propylamine and its compounds

The first stage of this study, the most stable form of 3-phenyl-1-propylamine (3-phenylpropylamine: 3PPA) ligand molecule was investigated according to internal rotations of the molecule by using experimental and theoretical vibrational spectroscopy. At the last stage, M(C9H13N)2Ni(CN)4 (M=Ni, Co, Cd or Pd) and M (C8H15N)2Ni(CN)4.2G (M=Ni or Co and G=1,2-dichlorobenzene or 1,3-dichlorobenzene) Hofmann-3PPA-type complexes and clathrates, have basis compound formulae, have been firstly synthesized by chemical reactions. In order to identify the structures of all compounds, infrared and Raman spectra (4000-100 cm-1), elemental analyses, thermal behaviors and magnetic susceptibilities was investigated. The results show that the most stable form of free 3PPA ligand molecule is trans-trans-gauche (TTG). TTG form is also observed in Hofmann-3PPA complexes, while another stable trans-gauche-gauche (TGG) form of this ligand is observed in Hofmann-3PPA clathrates. It is concluded that this difference due to the weak host-guest interaction between pi electrons of the ligand and guest molecule.