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| 类硅烯H2SiClBeCl的结构及异构化反应 | |
| 引用本文： | 李文佐,程建波,宫宝安,于健康,孙家钟. 类硅烯H2SiClBeCl的结构及异构化反应[J]. 物理化学学报, 2008, 24(5): 901-904. DOI: 10.3866/PKU.WHXB20080529 |
| 作者姓名： | 李文佐 程建波 宫宝安 于健康 孙家钟 |
| 作者单位： | Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, Shandong Province, P. R. China; State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130021 |
| 基金项目： | 国家自然科学基金 , 烟台大学博士科研基金 |
| 摘 要： | 用DFT和QCISD方法研究了类硅烯H2SiClBeCl的构型与异构化反应. 结果表明, 类硅烯H2SiClBeCl有三种平衡构型, 其中四面体构型能量最低, 是其存在的主要构型. 对平衡构型间异构化反应的过渡态进行了计算, 求得了转化势垒. 计算模拟了最稳定构型的红外光谱. |
| 关 键 词： | 类硅烯H2SiClBeCl B3LYP QCISD 异构化 |
| 收稿时间： | 2007-11-02 |
| 修稿时间： | 2007-11-02 |
Structures and Isomerization Reactions of the Silylenoid H2SiClBeCl |
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| LI Wen-Zuo,CHENG Jian-Bo,GONG Bao-An,YU Jian-Kang,SUN Jia-Zhong. Structures and Isomerization Reactions of the Silylenoid H2SiClBeCl[J]. Acta Physico-Chimica Sinica, 2008, 24(5): 901-904. DOI: 10.3866/PKU.WHXB20080529 | |
| Authors: | LI Wen-Zuo CHENG Jian-Bo GONG Bao-An YU Jian-Kang SUN Jia-Zhong |
| Affiliation: | Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, Shandong Province, P. R. China; State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130021 |
| Abstract: | The silylenoid H2SiClBeCl was studied using DFT B3LYP and QCISD methods. Geometry optimization calculations indicated that H2SiClBeCl had three equilibrium configurations, in which the tetrahedral structure was the lowest in energy and was the most stable structure. The transition states for isomerization reactions of H2SiClBeCl were located and the energy barriers were calculated. For the most stable one, the infrared spectrumhad been simulated. |
| Keywords: | Silylenoid H2SiClBeCl B3LYP QCISD Isomerization |
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