Molecular Orbitals in Some Boron Compounds
摘要：
An LCAO treatment of boron framework orbitals in B10H14yields a charge distribution of +0.05eon atoms 1 and 3, of —0.25eon atoms 2 and 4, of —0.03eon atoms 5, 7, 8, and 10, and of +0.27eon atoms 6 and 9. When a charge of about —0.2eis assigned to each bridge H atom, the order of reactivity agrees with that expected from the chemical behavior (neg 2,4<1,3<5,7,8,10<6,9 pos). An LCAO investigation of boron orbitals in the B5H5molecule ofD3hsymmetry and with nine equal B–B distances indicates expected stability for the B5H5—2ion, but not for the neutral molecule. A simplified method of accounting for the molecular orbitals in icosahedral B12H12—2yields some conclusions concerning B11hydrides and ions.
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DOI：
10.1063/1.1732046
被引量：
年份：
1961
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