pi-sigma energy partition and geometry optimization under the restrictions of pi-orbital interactions
文献类型：期刊论文
| 作者 | Yu Zhongheng; Bao Peng |
| 刊名 | PROGRESS IN CHEMISTRY
 |
| 出版日期 | 2007-09-01 |
| 卷号 | 19期号:9页码:1239-1248 |
| 关键词 | Energy Partition Restrictions Of Orbital Interactions Geometry Optimization Electron Delocalization Aromaticity Substituent Effect Cyclic Strain |
| ISSN号 | 1005-281X |
| 英文摘要 | The history of energy partition is reviewed. It is emphasized that the energy partition is to provide quantum calculation with the chemical meanings. The new methods of energy partition and geometry optimization under restrictions of orbital interactions are introduced, and these are developed in our research group. Based on these two methods, the viewpoint that pi-electron delocalization is destabilization has been brought forward. The fundamental causality of classical organic structure theory, a relationship between resonance and molecular conformation, seems to be overturns, and it is confirmed that pi-pi and sigma-sigma orbital interactions are the driving forces for distorting NBA away from its planar geometry. A new quantitative method for evaluating aromaticity energy is developed, indicating that the reference molecule (or molecules) is no longer necessary for calculating stabilizing energy for aromatic molecule. The roles of electrostatic interaction and electron delocalization in forming chemical bond are distinguished quantitatively. Substitutent effects and driving forces for distorting strained cyclic molecules are discussed. |
| 语种 | 英语 |
| WOS记录号 | WOS:000249735900002 |
| 出版者 | CHINESE ACAD SCIENCES |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/62649]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yu Zhongheng |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable Stable Species, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu Zhongheng,Bao Peng. pi-sigma energy partition and geometry optimization under the restrictions of pi-orbital interactions[J]. PROGRESS IN CHEMISTRY,2007,19(9):1239-1248. |
| APA | Yu Zhongheng,&Bao Peng.(2007).pi-sigma energy partition and geometry optimization under the restrictions of pi-orbital interactions.PROGRESS IN CHEMISTRY,19(9),1239-1248. |
| MLA | Yu Zhongheng,et al."pi-sigma energy partition and geometry optimization under the restrictions of pi-orbital interactions".PROGRESS IN CHEMISTRY 19.9(2007):1239-1248. |
入库方式： OAI收割
来源：化学研究所
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