A quantum chemical study of the structure of dodecasilsequioxane H12Si12O18

作者：Semenov S G^*; Bedrina M E

来源：Journal of Structural Chemistry, 2014, 55(1): 23-29.

DOI：10.1134/S0022476614010041

• dodecasilsequioxane
• endocomplexes
• symmetry
• structure
• ionization
• B3LYP
• PBE0
• MP2(full)
• cc-pVTZ

Quantum chemical B3LYP/cc-pVTZ, PBE0/cc-pVTZ, and MP2(full)/6-311G(d,p) methods are used to calculate the structural parameters of dodecasilsequioxane H12Si12O18 and the H12Si12O (18) (+) cation. According to DFT/cc-pVTZ calculations the energy of H12Si12O18 (D (6h) ) is 1.3-1.7 kcal/mol higher than the energy of H12Si12O18 (D (2d) ). A reduction of the basis set results in a greater energy difference of H12Si12O18 isomers. For the cation (2) B (2u) and (2) B (1) electronic states are obtained, which correspond to symmetric equilibrium structures H12Si12O (18) (+) (D (6h) ) and (D (2)) respectively. For the He@H12Si12O18 endocomplex the D (2d) symmetry is obtained; for He-2@H12Si12O18 the D (2h) symmetry; and for H-2@H12Si12O18 the D (6h) symmetry.

• 出版日期2014-1