The equilibrium geometries of the germyl pseudohalides GeH3NCX and GeH3XCN (X=O, S and Se) have been obtained using 6-31G**/MP2 calculations. It was found that the -XCN derivatives of germane are strongly bent, whereas their -NCX isomers are quasilinear or linear. The calculated barrier to linearity of GeH3NCO is 68.3 cm-1. Harmonic vibrational frequencies for GeH3NCO and GeH3OCN were also determined.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry