Theoretical study of structure of AlB5H52-, CB5H6-, SiB5H6- anions and their protonated derivatives AlB5H7-, CB5H7 and SiB5H7

Semiempirical (MINDO approximation) and nonempiral (SCF, with 4-31G and 3-21G+3d(Al, Si) basis) calculations of AlB5H62-, CB5H6-, SiB5H6- anions and their protonated derivatives-AlB5H7-, CB5H7 and SiB5H7 -were conducted. It was established that MB5H6q- anions with one heteroatom, substituting boron atom in the skeleton were characterized by the structure of tetragonal bipyramid. Particular points and profile of potential surface along the minimal energy path of migration of additional H+ proton around MB5H6q- were determined. The character of migration nonrigidity or rigidity of MB5H79q-1) was correlated for different M