Theoretical study of germaneselone HXGe=Se (X = H and F): Thermodynamic and kinetic stability

To extend knowledge of germanium-selenium double bonds. unimolecular reacti ons of HXGe=Se (X = H and F) have been investigated and compared with those of HXC=Se. by means of ab initio calculations including polarization funct ions and electron correlation. Five different reaction mechanisms are propo sed: (A) 1.1-HX elimination, (B) 1.2-H shift, (C) 1.2-X shift, (D) H and XG eSe radical formation, and (E) X and HGeSe radical formation. Our theoretic al findings suggest that HXGe = Se is kinetically stable with respect to th e unimolecular reactions given above. Moreover. these comparisons emphasize that selenium is more reluctant to form double bonds with germanium than w ith carbon. We also report theoretical predictions of molecular parameters and vibrational IR spectra of HXGe=Se and its derivatives, which should be useful for further experimental observations.