Preparation, structure, characterization and theoretical DFT study of two new hybrid compounds

Abstract Two new hybrid compounds, (C4H16N3)(ClO4)2Cl and (C5H8N3O)NO3, have been prepared and characterized by single crystal X-ray diffraction, elemental analysis, CP-MAS-NMR and IR spectroscopies. In the atomic arrangement of (1) the diethylenetriaminium organic cations and the perchlorate anions are linked to each other by N-H...O and C-H...O hydrogen bonds forming pores extending along the c-axis direction. The Cl- anions which are housed inside these pores and connect them through N-H...Cl and C-H...Cl hydrogen bonds to form an infinite three-dimensional network. In (2), the 2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium organic cations are linked together by C-H...O hydrogen bonds to form corrugated chains extending along b-axis direction. The nitrate anions are located between these chains and connect them through N-H...O hydrogen bonds to form an infinite three-dimensional network. The 13C and 15N CP-MAS NMR spectra are discussed and the vibrational absorption bands were identified by infrared spectroscopy. The HOMO and LUMO energies and Molecular Electrostatic Potential surface were derived from DFT theoretical calculations.