Inorganic Chemistry, Vol.33, No.26, 6213-6218, 1994
Ab-Initio Study of 9-Vertex and 10-Vertex Nido and Arachno Boranes and Heteroboranes
A series of nine- and ten-vertex nido and arachno boranes and heteroboranes have been studied by ab initio methods. At the highest level of optimization (HF/6-31G*), bond distances are in good agreement with X-ray data. The heat of formation of B10H14 is estimated to be -8.6 kcal/mol from a consideration of the reaction 10BH(3) - 8H(2) --> B10H14 With this value, heats of formation of other cages are calculated through near-isodesmic reactions.
Keywords:EXTENDED HUCKEL MO;ELECTRONIC-STRUCTURE;MOLECULAR-STRUCTURE;ISOMER PREFERENCES;CLOSO-DODECABORANE;CRYSTAL-STRUCTURE;NMR-SPECTRA;ABINITIO;CARBORANE;SKELETON