| 硼中子捕获疗法中B12H11SH^2-及二聚体和自由基的结构特性 |
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| 引用本文： | 陈保国,张明瑜. 硼中子捕获疗法中B12H11SH^2-及二聚体和自由基的结构特性[J]. 内蒙古民族大学学报(自然科学版), 2008, 23(5): 505-509 |
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| 作者姓名： | 陈保国 张明瑜 |
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| 作者单位： | 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 |
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| 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B12H11SH^2-（BSH），B12H11SSB12H11^4-（BSSB）和B12H11S^2-（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．
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| 关 键 词： | 硼中子捕获疗法 二聚体 自由基 密度泛函 |
Theoretical Study on the Structural Features of B12H11SH2-Used in Boron Neutron Capture Therapy |
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| CHEN Bao-guo,ZHANG Ming-yu. Theoretical Study on the Structural Features of B12H11SH2-Used in Boron Neutron Capture Therapy[J]. Journal of Inner Mongolia University for the Nationalities(Natural Sciences), 2008, 23(5): 505-509 |
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| Authors: | CHEN Bao-guo ZHANG Ming-yu |
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| Affiliation: | CHEN Bao - guo, ZHANG Ming - yu (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) |
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| Abstract: | 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. |
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| Keywords: | BNCT Dimer Free radical DFT |
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