Theoretical study of the neutral and ionic states of hypermetalated potassium compounds K2OH and K2NH2 and potassium complexes KH2O and KNH3
Journal
Chemical Physics
Journal Volume
162
Journal Issue
2/3
Pages
335-348
Date Issued
1992
Author(s)
Abstract
Ab initio molecular orbital calculations are reported for potassium-containing hypermetalated compounds of K2OH and K2NH2, and potassium-Lewis-base complexes of KH2O and KNH3. the corresponding positive ions were also studied. The optimized equilibrium geometries, the harmonic vibrational frequencies, the bond dissociation energies, and the adiabatic ionization potentials are reported for these compounds. The similarities and the differences of these physical and chemical properties of the neutral and its positive ionic states are discussed. These theoretical findings were also compared with the theoretical and experimental results reported in the literature. The unique bonding properties of the hypermetalated compounds were specifically investigated by electron density deformation maps. © 1992.
Type
journal article