"[E8B4F1351229]" . "Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods" . "Samdal, S." . "4"^^ . "5"^^ . . . . "21" . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . . "Wann, D. A." . "chemical-shift calculation; heteroboranes; boranes; 1-SB9H9"@en . "The molecular structure of 1-thia-closo-decaborane(9), 1-SB(9)H(9), has been determined by the concerted use of gas electron diffraction and quantum-chemical calculations. Assuming C(4v) symmetry, the cage structure was distorted from a symmetrically bicapped square antiprism (D(4d) symmetry) mainly through substantial expansion of the tetragonal belt of boron atoms adjacent to sulfur. The S-B and (B-B)(mean) distances are well determined with r(h1) = 193.86(14) and 182.14(8) pm, respectively. Geometrical parameters calculated using the MP2(full)/6-311++G** method and at levels reported earlier [MP2(full)/6-311G**, B3LYP/6-311G** and B3LYP/cc-pVQZ], as well as calculated vibrational amplitudes and (11)B NMR chemical shifts, are in good agreement with the experimental findings. In particular, the so-called antipodal chemical shift of apical B(10) (71.8 ppm) is reproduced well by the GIAO-MP2 calculations and its large magnitude is schematically accounted for, as is the analogous antipodal chemical shift of B(12) in the twelve-vertex closo-1-SB(11)H(11)."@en . . "10.1039/c1dt10053j" . "241759" . "RIV/61388980:_____/11:00372315" . . . . . . . "Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods" . "Hnyk, Drahom\u00EDr" . "40" . "The molecular structure of 1-thia-closo-decaborane(9), 1-SB(9)H(9), has been determined by the concerted use of gas electron diffraction and quantum-chemical calculations. Assuming C(4v) symmetry, the cage structure was distorted from a symmetrically bicapped square antiprism (D(4d) symmetry) mainly through substantial expansion of the tetragonal belt of boron atoms adjacent to sulfur. The S-B and (B-B)(mean) distances are well determined with r(h1) = 193.86(14) and 182.14(8) pm, respectively. Geometrical parameters calculated using the MP2(full)/6-311++G** method and at levels reported earlier [MP2(full)/6-311G**, B3LYP/6-311G** and B3LYP/cc-pVQZ], as well as calculated vibrational amplitudes and (11)B NMR chemical shifts, are in good agreement with the experimental findings. In particular, the so-called antipodal chemical shift of apical B(10) (71.8 ppm) is reproduced well by the GIAO-MP2 calculations and its large magnitude is schematically accounted for, as is the analogous antipodal chemical shift of B(12) in the twelve-vertex closo-1-SB(11)H(11)." . . "000290869400013" . "Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods"@en . "Dalton Transactions" . . . . "Rankin, D. W. H." . . "2"^^ . . "P(LC523), Z(AV0Z40320502)" . "Why is the antipodal effect in closo-1-SB(9)H(9) so large? A possible explanation based on the geometry from the concerted use of gas electron diffraction and computational methods"@en . . . . "1477-9226" . "Holub, Josef" . "RIV/61388980:_____/11:00372315!RIV12-AV0-61388980" .