三卤化硼Lewis酸性的密度泛函理论研究; Lewis Acidity of Boron Trihalide: with Density Functional Theory Study | |
喻典 ; 陈志达 ; 王繁 ; 李述周 | |
2001 | |
关键词 | 三卤化硼 Lewis酸性 密度泛函理论 分子硬度 boron trihalide Lewis acidity density functional theory molecular hardness |
英文摘要 | 用密度泛函理论的DFT-LDA/NL方法研究BX3(X=F, Cl, Br)分子的Lewis酸性. 计算BX3分子的硬度时, 采用一个可供选择的方法.该法是密度泛函理论的Janak定理的推广. 结果表明, 分子硬度是BX3 Lewis酸性的最好表征. 应用Pearson的软硬酸碱(HSAB)原理可以合理地解释BX3酸性的变化规律.; Density functional theoretical calculations on BX3 (X = F, Cl, Br) have been carried out at LDA/NL levels in order to interpret the experimental Lewis acidity scale for these molecules studied. An alternative calculation method for chemical hardness, based on the Janak's extension of density-functional theory for fractional occupancies, is employed in the study of the Lewis acidity of boron trihalide. It is shown that the acidity of boron trihalide can be understood in term of the hardness. The molecular hardness calculated from the valence orbital hardness is found to be the best characteristic for the Lewis acidity of boron trihalide.; 国家自然科学基金; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000170457300034&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; SCI(E); EI; 中文核心期刊要目总览(PKU); 中国科学引文数据库(CSCD); 1; 7; 1193-1196; 22 |
语种 | 中文 |
出处 | 万方 ; SCI ; http://d.g.wanfangdata.com.cn/Periodical_gdxxhxxb200107015.aspx |
出版者 | 高等学校化学学报 |
内容类型 | 其他 |
源URL | [http://hdl.handle.net/20.500.11897/81115] |
专题 | 化学与分子工程学院 |
推荐引用方式 GB/T 7714 | 喻典,陈志达,王繁,等. 三卤化硼Lewis酸性的密度泛函理论研究, Lewis Acidity of Boron Trihalide: with Density Functional Theory Study. 2001-01-01. |
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