高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

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

陈保国1,2, 张明瑜1, 赵媛媛1, 孙家锺1   

    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, 长春 130023;
    2. 内蒙古民族大学化学学院, 通辽 028043
  • 收稿日期:2006-03-30 修回日期:1900-01-01 出版日期:2007-04-10 发布日期:2007-04-10
  • 通讯作者: 张明瑜

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

CHEN Bao-Guo1,2, ZHANG Ming-Yu1*, ZHAO Yuan-Yuan1, SUN Chia-Chung1   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. College of Chemistry, Inner Mongolia University for Nationalities, Tongliao 028043, China
  • Received:2006-03-30 Revised:1900-01-01 Online:2007-04-10 Published:2007-04-10
  • Contact: ZHANG Ming-Yu

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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.

关键词: 碳硼烷, 异腈衍生物, 硼中子捕获疗法, DFT

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

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