硼中子捕获疗法中使用的1,2-C_2B_(10)H_(12)异腈衍生物的结构和电子特性

Structural and Electronic Properties of 1,2-C_2B_(10)H_(12) Isonitrile Derivatives Used in Boron Neutron Capture Therapy

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.

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-C2B10H11 NC 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-C2 B10 H11 NC and 1,2-C2B10H11 CH2NC were less than that of the 1,2-C2B10H12, indicating that there is disadvantage for these isonitrile derivatives used in boron neutron capture therapy.