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The B3LYP/3-21G* ab initio molecular orbital method from the gaussian 94 program package was applied to study tricyclo[3,3,1,1 3,7 ]decane and tricyclo[3,3,1,1 3,7 ]decsilane molecules and their halogen derivatives (1,3,5,7-tetrahalotricyclo[3,3,1,1 3,7 ]decane and 1,3,5,7-tetrahalotricyclo[3,3,1,1 3,7 ]decsilane, C 10 H 12 X 4 and Si 10 H 12 X 4 respectively). The optimized structures of these compounds were obtained. Ionization potentials, HOMO and LUMO energies, energy gaps, heats of formation, atomization energies and vibration frequencies were calculated. The calculations indicate that these molecules are stable and have T d symmetry. Tricyclo[3,3,1,1 3,7 ]decsilane and its halogen derivatives (Si 10 H 12 X 4 ) are found to have higher conductivity than tricyclo[3,3,1,1 3,7 ]decane and its halogen derivatives (C 10 H 12 X 4 ). 1,3,5,7-Tetrafluorotricyclo[3,3,1,1 3,7 ]decane (C 10 H 12 F 4 ) and 1,3,5,7-tetrafluorotricyclo[3,3,1,1 3,7 ]decsilane (Si 10 H 12 F 4 ) were found to be the easiest compounds to form and the most difficult to dissociate of all 1,3,5,7-tetrahalotricyclo[3,3,1,1 3,7 ]decane and 1,3,5,7-tetrahalotricyclo[3,3,1,1 3,7 ]decsilane compounds, respectively. |
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