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

作　　者：陈保国[1,2] 张明瑜[1] 赵媛媛[1] 孙家锺[1] 

机构地区：[1]吉林大学理论化学研究所,理论化学计算国家重点实验室 [2]内蒙古民族大学化学学院,通辽028043

出　　处：《高等学校化学学报》2007年第4期760-763,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20473030)资助.

摘　　要：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.

关 键 词：碳硼烷 异腈衍生物 硼中子捕获疗法 DFT 

分 类 号：O641[理学—物理化学]