| BrO-H2O 及 HOBr-H2O复合物偶合方式的理论研究 |
| |
| 引用本文： | 孙巧,李桢,曾小庆,葛茂发,王殿勋 .BrO-H2O 及 HOBr-H2O复合物偶合方式的理论研究[J].中国化学,2005,23(5):483-490. |
| |
| 作者姓名： | 孙巧 李桢 曾小庆 葛茂发 王殿勋 |
| |
| 作者单位： | 中国科学院化学研究所，分子动态与稳态结构国家重点实验室，北京 100080; 中国科学院研究生院，北京 100039 |
| |
| 摘 要： | 在6-311++G(d,p)水平上采用四种方法讨论了两种BrO-H2O和三种HOBr-H2O复合物的构型性质。在两种BrO-H2O复合物中，结合能为11.37–13.92
J/mol的复合物2 （电子态为2A′）最稳定，该复合物是通过BrO中的Br原子和水中的O原子结合的。三种HOBr-H2O复合物中，复合物3和4的结合能约为16.30–21.32 J/mol，三种复合物的稳定顺序为：复合物3 ≈
复合物4 > 复合物5。
|
| 关 键 词： | DFT法 氢键 HOBr-H2O 卤素 分子结构 化学键 |
| 收稿时间： | 2004-9-23 |
| 修稿时间： | 2005-1-13 |
Theoretical Study on the Coupling Mode of BrO?H2O and HOBr?H2O Complexes |
| |
| Sun Qiao,Li Zhen,Zeng Xiao‐Qing,Ge Mao‐Fa,Wang Dian‐Xu.Theoretical Study on the Coupling Mode of BrO?H2O and HOBr?H2O Complexes[J].Chinese Journal of Chemistry,2005,23(5):483-490. |
| |
| Authors: | Sun Qiao Li Zhen Zeng Xiao‐Qing Ge Mao‐Fa Wang Dian‐Xu |
| |
| Abstract: | The structural properties of two BrO? H2O (1 and 2) and three HOBr? H2O complexes (3, 4 and 5) have been investigated using four methods at the 6‐311++G(d,p) basis set level. In the two BrO? H2O complexes, the complex 2 with 2A′ state, in which the interaction exists between Br atom of BrO and O atom of water, has a binding energies of about 11.37–13.92 J/mol and it is global minimum. As to HOBr? H2O complexes, the binding energies of 3 and 4 are about 16.30–21.32 J/mol and the stability order of the three HOBr? H2O complexes is: complex 3≈?complex 4>complex 5. |
| |
| Keywords: | DFT method hydrogen bond weak interaction BrO?H2O and HOBr?H2O complex |
|
| 点击此处可从《中国化学》浏览原始摘要信息 |
| 点击此处可从《中国化学》下载免费的PDF全文 |
