TY - JOUR

T1 - A quantum chemical study of the structure of dodecasilsequioxane H 12Si12O18

AU - Semenov, S.G.

AU - Bedrina, M.E.

PY - 2014

Y1 - 2014

N2 - 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 H12Si 12O 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 H 12Si12O18 (D 2d ). A reduction of the basis set results in a greater energy difference of H12Si 12O18 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 He2@H12Si 12O18 the D 2h symmetry; and for H 2@H12Si12O18 the D 6h symmetry. © 2014 Pleiades Publishing, Ltd.

AB - 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 H12Si 12O 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 H 12Si12O18 (D 2d ). A reduction of the basis set results in a greater energy difference of H12Si 12O18 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 He2@H12Si 12O18 the D 2h symmetry; and for H 2@H12Si12O18 the D 6h symmetry. © 2014 Pleiades Publishing, Ltd.

U2 - 10.1134/S0022476614010041

DO - 10.1134/S0022476614010041

M3 - Article

SP - 23

EP - 29

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 1

ER -