Interesting Properties of Germanium —Based Compounds and Radical Cations. A Theoretical Study

Abstract

The properties of the aromatic compounds, polyhedral compounds, and radical cations whose skeletons are made of germanium atoms are investigated by means of ab initio molecular orbital calculations. Investigated are (1) the electronic and structural aspects of hexagermabenzene and its fused benzenoid systems, (2) the strain energies of the germanium-based polyhedra such as tetrahedrane, prismane, cu-bane, and dodecahedrane, and (3) the interesting structures of polycyclic radical cations such as cy-clotrigermane, bicyclo[1.1.0]tetragermane, pentagerma[l.l.l]propellane, and their derivatives. In an attempt to characterize systematically germanium skeletons, the corresponding carbon, silicon, tin, and lead compounds and radical cations are also investigated and compared at the same level of calculations. Several interesting properties and new types of compounds are predicted which are helpful for the future experiment. © 1994, The Chemical Society of Japan. All rights reserved.