화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.112, No.27, 6198-6204, 2008
Gaussian-3 study of the thermochemistry of the germane and its fluoro chloro derivatives
The thermochemistry of all fluoro and chloro substituted germane molecules have been theoretically studied. Computed G3//B3LYP standard enthalpies of formation at 298 K obtained from isodesmic reaction schemes were compared with values derived via total atornization energies. Bond dissociation energies and energy barriers for the lowest dissociation pathways were estimated at 0 K. From these data, the most. probable dissociation products at 0 K were predicted for the thermal decomposition reactions of the gaseous species. Calculated results are compared with experimental determinations as well as other theoretical data when available. The following isodesmic enthalpies of formation in kcal center dot mol(-1) were calculated for 10 new germane species simultaneously substituted with fluoro and chloro atoms, for which no previously available computations were found in the literature: GeHFCl2, -125.8; GeCl2F, -104.3; GeHFCl, -67.5; GeF2Cl2, -186.3; GeF3Cl, -242.9; GeH2FCl, -89.7; GeCl3F, -159.6; GeHClF2, -168.0; GeF2Cl, -144.3; GeFCl, -81.1.