硼中子捕获疗法中使用的1,2-C2B10H12异腈衍生物的结构和电子特性

利用密度泛函方法在B3LYP/6-31G(d)水平上对1,2-C2B10H12的两种异腈类衍生物的结构特性进行了研究. 结果表明, 1,2-C2B10H11NC的活性较强; 1,2-C2B10H11NC和1,2-C2B10H11CH2NC可以通过结构中的C4原子与过渡金属原子成键而形成碳硼烷异腈金属配合物. 1,2-C2B10H11NC和1,2-C2B10H11CH2NC的分子极性均比1,2-C2B10H12的弱, 这不利于它们在硼中子捕获疗法中的应用.

Structural and Electronic Properties of 1,2-C2B10H12 Isonitrile Derivatives Used in Boron Neutron Capture Therapy

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.