화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.20, 4988-4991, 2001
Ab initio molecular orbital study of the reaction of GeH2 with H2O and decomposition reactions of H3GeOH
The formation of H3GeOH from GeH2 and H2O and its decomposition paths have been studied using the G2 molecular orbital method. It is predicted that GeH2 reacts with H2O exothermically (by 10.0 kcal mol(-1)) without a barrier to form a nonplanar complex, H2GeOH2, which isomerizes via a 1,2-H shift to H3GeOH with a barrier of 28.3 kcal mol(-1). The backward isomerization requires an activation energy of 61.1 kcal mol(-1). In addition, direct decompositions of H3GeOH yielding H3GeO + H, H3Ge + OH, and H2GeOH + H are shown to have large endothermicities of 113.7, 102.4, and 84.9 kcal mol(-1), and those producing H-2-GeO + H-2 and HGeOH + H-2 to have activation energies of 82.1 and 57.6 kcal mol(-1), respectively. Hence, H3GeOH Is stable to the above decomposition processes unless its temperature is moderately high or above.