节点文献

硼中子捕获疗法中B₁₂H₁₁SH^2-及二聚体和自由基的结构特性

Theoretical Study on the Structural Features of B₁₂H₁₁SH^2- Used in Boron Neutron Capture Therapy

推荐 CAJ下载
PDF下载
不支持迅雷等下载工具，请取消加速工具后下载。

【Author】 CHEN Bao-guo1,ZHANG Ming-yu2(1.Analysis and Testing Center,Inner Mongolia University for Nationalities,Tongliao 028043,China;2.State Key Laboratory of Theoretical and Computional Chemistry,Jilin University,Changchun 130023,China)

【机构】内蒙古民族大学分析测试中心；吉林大学理论化学计算国家重点实验室；

【摘要】利用密度泛函方法在B3LYP/6-31G++水平上对硼中子捕获疗法中使用的B12H11SH2-(BSH),B12H11SSB12H141-(BSSB)和B12H11S2-(BS)的结构特性进行了计算研究.结果表明,BSH可以被氧化为二聚体,二聚体结构容易均裂成自由基BS,上述的氧化还原过程是通过分子内的电荷转移实现的.S原子处于各自结构中的活性部位,并且自由基BS的活性最强.更多还原

【Abstract】 The theoretical studies on B12H11SH2-(BSH),dimer BSSB and free radical BS were carried out using the density functional theory(DFT) method.The structural and electronic properties of BSH,BSSB and BS were studied at B3LYP/6-31G++ level.The calculations revealed that BSH may be oxidized to form BSSB,the dimeric structure readily generating a free radical BS.Sulfur atom is an active site of the complexes,and BS is the reactive species among BSH,dimmer and free radical.更多还原