| 硼化合物的桥原子价及其反应活性的理论研究 |
| |
| 引用本文： | 曹阳 王友良. 硼化合物的桥原子价及其反应活性的理论研究[J]. 高等学校化学学报, 1991, 12(3): 353-355 |
| |
| 作者姓名： | 曹阳 王友良 |
| |
| 作者单位： | 苏州大学化学系, 215006 |
| |
| 摘 要： | 根据原子价的量子化学定义,采用3-21G基组的ab initio方法,对B2H6及其桥原子取代物H4B2X2(X=F,Cl,OH,NH2,CH3)进行几何构型优化,讨论桥原子的成键特征,并计算了B4H10、B5H9和B5H11等硼氢化合物的原子价,讨论了它们的亲电和亲核取代反应活性。
|
| 关 键 词： | 原子价 硼化合物 桥键 反应活性 ab initio计算 |
| 收稿时间： | 1989-02-13 |
A Theoretical Study of Reactivities and Atomic Valences of Bridged Boron Compounds |
| |
| Cao Yang,Wang You-liang. A Theoretical Study of Reactivities and Atomic Valences of Bridged Boron Compounds[J]. Chemical Research In Chinese Universities, 1991, 12(3): 353-355 |
| |
| Authors: | Cao Yang Wang You-liang |
| |
| Affiliation: | Department of Chemistry, Suzhou University, Suzhou, 215006 |
| |
| Abstract: | In this paper, 3-2 IG ah initio calculations are performed on B2H6 and its substituted derivatives of bridged atoms H2B2X2(X = F, Cl, OH, NH2, CH3), these geometries are optimized with the energy gradient technique. According to the quantum chemical definition of atomic valence, the valences of bridged atoms are calculated to study the characteristics of bridged bond B-X-B, Some bridged boron hydrides B4H10, B5H9, and B5H11 are also calculated to discuss the atomic valences and reactivities of bridged atoms. |
| |
| Keywords: | Atomic valences Boron Compouds Bridged bond Reactivities Ab initio calculations |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《高等学校化学学报》浏览原始摘要信息 |
|
点击此处可从《高等学校化学学报》下载全文 |
|
