| 不饱和类硅烯H2C=SiNaF的DFT研究 |
| |
| 引用本文： | 李文佐,宫宝安,程建波.不饱和类硅烯H2C=SiNaF的DFT研究[J].物理化学学报,2006,22(6):653-656. |
| |
| 作者姓名： | 李文佐 宫宝安 程建波 |
| |
| 作者单位： | Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China; Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012, P. R. China |
| |
| 基金项目： | 国家自然科学基金(20473029)，烟台大学博士科研启动基金(HY05B30)，吉林大学超分子结构与材料教育部重点实验室开放课题资助项目 |
| |
| 摘 要： | 用密度泛函理论方法, 在B3LYP/6-31+G(d, p)水平上研究了不饱和类硅烯H2C=SiNaF的结构. 结果表明, 不饱和类硅烯H2C=SiNaF共有四种平衡构型, 其中非平面的p-配合物型构型能量最低, 是不饱和类硅烯H2C=SiNaF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.
|
| 关 键 词： | 不饱和类硅烯H2C=SiNaF DFT 异构化 |
| 收稿时间： | 2005-10-26 |
| 修稿时间： | 2005-12-16 |
DFT Study on the Unsaturated Silylenoid H2C=SiNaF |
| |
| LI,Wen-Zuo,GONG,Bao-An,CHENG,Jian-Bo.DFT Study on the Unsaturated Silylenoid H2C=SiNaF[J].Acta Physico-Chimica Sinica,2006,22(6):653-656. |
| |
| Authors: | LI Wen-Zuo GONG Bao-An CHENG Jian-Bo |
| |
| Institution: | Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, P. R. China; Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012, P. R. China |
| |
| Abstract: | The unsaturated silylenoid H2C=SiNaF was studied by using the DFT B3LYP method in conjunction with the 6-31 G(d, p) basis set. Geometry optimization calculations indicate that H2C=SiNaF has four equilibrium configurations, in which the p-complex has the lowest energy and is the most stable structure. Three transition states for isomerization reactions of H2C=SiNaF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted. |
| |
| Keywords: | Unsaturated silylenoid H2C=SiNaF DFT Isomerization |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
| 点击此处可从《物理化学学报》下载免费的PDF全文 |
|
