硼中子捕获疗法中B_(12)H_(11)SH^(2-)及二聚体和自由基的结构特性  

Theoretical Study on the Structural Features of B_(12)H_(11)SH^(2-) Used in Boron Neutron Capture Therapy

作　　者：陈保国[1] 张明瑜[2] 

机构地区：[1]内蒙古民族大学分析测试中心,内蒙古通辽028043 [2]吉林大学理论化学计算国家重点实验室,吉林长春130023

出　　处：《内蒙古民族大学学报（自然科学版）》2008年第5期505-509,共5页Journal of Inner Mongolia Minzu University：Natural Sciences

基　　金：国家自然科学基金项目(20473030)

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.The theoretical studies on B12H11SH^2- （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.

关 键 词：硼中子捕获疗法 二聚体 自由基 密度泛函 

分 类 号：O641.12[理学—物理化学]