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Investigation of closo-carboranes isoelectronic with B11H11 2-

Vibha Kumar, Pompozhi Protasis Thankachan

The relative stabilities of the closo-carboranes isoelectronic with the borane B11H11 2-were evaluated at the RHF/6-31G* and D95V** level and B3LYP/6-31G* and D95V** level by comparing their relative energies. Starting with the mono-closoborane, CB10H11 - the sequential replacement of BHgroups by a Cunit led to the di- the tri- and the tetra-closocarborane. All the possible positional isomers were investigated and further the frequency calculation was run to filter the unstable isomers.