【系列讲座三】“化学成键理论及其应用”系列三:Short Course on “Chemical Bonding Theories and Applications”

发布日期:2022-11-04     浏览次数:次   

系列学术讲座(三)

 

报告题目“化学成键理论及其应用”系列三:Short Course on Chemical Bonding Theories and Applications

报告时间2022-11-7 09:00

报告人: 莫亦荣 教授

美国北卡罗来纳州立大学格林波若分校

厦门大学讲座教授

报告地点:思明校区 曾呈奎楼3B312(线上讲座)

     思明校区 卢嘉锡楼202报告厅(同步转播)

     翔安校区 能源材料大楼3号楼会议室6(同步转播)

         漳州校区 生化主楼307教室(同步转播)

 

报告摘要:

Chemical bonding theory has been playing the central role in chemistry ever since the proposal of the electron-pair bond by Lewis in 1916. While it is important to develop high-level quantum methods with as much as possible electron correlations recovered and extend these methods to larger molecular systems by employing more efficient scaling algorithms, it is equally valuable and important to develop reliable and quantitative approaches which can assist the understanding and interpretation of accurate numerical data in chemical senses and concepts. There is no science without concepts. To better understand the physical forces governing molecular bonding and reactivity, we often resort to various bonding analysis schemes. For instances, a variety of energy decomposition approaches (EDAs) have been developed to decompose the intermolecular energy into several physically meaningful components based on electronic and steric effects. The importance of intermolecular EDAs can be highlighted with the example of electrophilic aromatic nitrosation and nitration. Both electrophiles (NO+ and NO2+) have similar inherent physical properties, but their chemical reactivities toward various aromatic donors are dramatically different. EDA studies showed that NO2+ has seemingly lower binding energy than NO+ to benzene, but it has much higher charge transfer stabilization energy thus much higher chemical reactivity than NO+.

In this short course, I will review the major approaches used in current computational chemistry and introduce our block-localized wavefunction (BLW) method which is the simplest variant of ab initio VB theory with the MO or DFT computational efficiency. Focuses will be on the applications of the BLW method to the adsorption and activation of small molecules like CO and N2 by earth-abound main group compounds, and the interpretation of non-covalent interactions. For instance, Braunschweig et al. not only showed that diboryne (BB) stabilized by N-heterocyclic carbenes (B2(NHCR)2) can bind and activate CO molecules to forge C-C bonds, but also found that borylene (CAAC)DurB, where CAAC is a cyclic alkyl(amino) carbene and Dur refers to 2,3,5,6-tetramethylphenyl, can bind and activate N2. I will show how we can use the BLW method to derive novel insights into the chemical reactions.

 

报告人简介:

  莫亦荣,美国北卡罗来纳州立大学格林波若分校教授,厦门大学讲座教授,毕业于厦门大学化学系,先后获学士,硕士和博士学位。曾获德国科学交流基金和洪堡基金资助,在德国从事理论计算化学研究,在美国明尼苏达大学高加力组从事组合QMVB/MM研究,也在美国Xencor公司从事计算机设计蛋白质药物工作。2002新得利易博厅官方网站后在美国西密西根大学任教,同时兼任厦门大学闽江讲座教授,2020新得利易博厅官方网站起在北卡罗来纳大学格林斯伯勒分校任教,主要研究方向是分子内、分子间电荷传递及化学成键机理及其应用。

 

 

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