| 不饱和类硅烯H2C＝SiMBr (M＝Li, Na)的DFT研究 |
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| 引用本文： | 李文佐,宫宝安,程建波,肖翠平.不饱和类硅烯H2C＝SiMBr (M＝Li, Na)的DFT研究[J].化学学报,2007,65(16):1573-1577. |
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| 作者姓名： | 李文佐 宫宝安 程建波 肖翠平 |
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| 作者单位： | 1. 烟台大学化学生物理工学院,烟台,264005
2. 烟台大学化学生物理工学院,烟台,264005;吉林大学超分子结构与材料教育部重点实验室,长春,130012 |
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| 基金项目： | 国家自然科学基金
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烟台大学校科研和教改项目
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教育部重点实验室基金 |
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| 摘 要： | 采用密度泛函理论方法, 在B3LYP/6-311G (d,p)水平上研究了不饱和类硅烯H2C＝SiMBr (M＝Li, Na)的结构. 结果表明, 不饱和类硅烯H2C＝SiLiBr与H2C＝SiNaBr各有三种平衡构型, 其中非平面的p-配合物型构型能量最低, 是这两种不饱和类硅烯存在的主要构型. 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. 计算预言了最稳定构型的振动频率和红外强度.
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| 关 键 词： | 不饱和类硅烯H2C=SiMBr(M=Li Na) B3LYP 异构化 |
| 收稿时间： | 2006-10-27 |
| 修稿时间： | 2006-10-272007-04-16 |
DFT Study on the Unsaturated Silylenoids H2C=SiMBr (M=Li, Na) |
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| LI,Wen-Zuo,GONG,Bao-An,CHENG,Jian-Bo,XIAO,Cui-Ping.DFT Study on the Unsaturated Silylenoids H2C=SiMBr (M=Li, Na)[J].Acta Chimica Sinica,2007,65(16):1573-1577. |
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| Authors: | LI Wen-Zuo GONG Bao-An CHENG Jian-Bo XIAO Cui-Ping |
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| Institution: | 1. Science and Engineering College of Chemistry and Biology,Yantai University,Yantai 264005;2. Key Laboratory for Supramolecular Structure and Materials of Ministry of Education,Jilin University,Changchun 130012 |
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| Abstract: | The unsaturated silylenoids H2C=SiMBr(M=Li,Na)were studied by using the DFT B3LYP method in conjunction with the 6-311G(d,p)basis set.Geometry optimization calculations indicate that each H2C=SiLiBr and H2C=SiNaBr has three equilibrium configurations in which the p-complexes are lowest in energy and are the most stable structures.The transition states for isomerization reactions of H2C=SiLiBr and H2C=SiNaBr were located and the energy barriers were calculated.For the most stable structures,the vibrational frequencies and infrared intensities were predicted. |
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| Keywords: | unsaturated silylenoid H2C=SiMBr(M=Li Na) B3LYP isomerization |
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