Abstract: A density functional investigation on 1,2-C₂B₁₀H₁₂ isonitrile derivatives, as ¹⁰B-enriched compounds used in clinical trials for boron neutron capture therapy(BNCT), was reported. The structural and electronic properties of 1,2-C₂B₁₀H₁₂ isonitrile derivatives were studied at B3LYP/6-31G(d) level. The calculated results show that the 1,2-C₂B₁₀H₁₁NC is the most active among the considered compounds. For compounds 1,2-C₂B₁₀H₁₁NC and 1,2-C₂B₁₀H₁₁CH₂NC, the C4 atoms can be linked with some of transition metal atoms by the coordinate function, respectively. The molecular polarities of compounds 1,2-C2B10H11NC and 1,2-C₂B₁₀H₁₁CH₂NC were less than that of the 1,2-C₂B₁₀H₁₂, indicating that there is disadvantage for these isonitrile derivatives used in boron neutron capture therapy.

Key words: Carborane, Isonitrile derivatives, Boron neutron capture therapy, DFT method