Electron density distribution in a thiourea pyridinium nitrate inclusion compound

The study presented has been focussed on characterization of electron density distribution in a thiourea pyridinium nitrate inclusion system [ ( NH 2 ) 2 CS ] 2 ( C 5 H 5 NH ) + NO 3 − by quantum chemistry (DFT) calculations. The atomic charges, dipole moments and electrostatic potentials has been calculated for large clusters of two types corresponding to two neighbouring fragments of the host–guest structure cut out in a different way from the low-temperature crystallographic structure. A transfer of electron density from the nitrate anions over to thiourea molecules and pyridinium cations have been revealed. The polarization of the selected species in host–guest system has been analysed.