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 [(NH2)(2)CS](2)(C5H5NH)+NO3- 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. (c) 2005 Elsevier B.V. All rights reserved.