Separation of DFT energy and the study on pi-electron delocalization energy in benzylideneaniline
文献类型：期刊论文
| 作者 | Ma Yan-Ping; Bao Peng; Yu Zhong-Heng |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2006-08-10 |
| 卷号 | 27期号:8页码:1526-1529 |
| 关键词 | Energy Separation Of Dft Pi-electron Delocalization Benzylideneaniline |
| ISSN号 | 0251-0790 |
| 英文摘要 | Koster's method for separating the DFT energy of benzene into pi and sigma parts is used to investigate the nature of the pi delocalization energy in a nonplanar molecule benzylideneaniline (NBA). Contrary to the classical viewpoints, the vertical resonance energy Delta E-V is always destabilizing, and it is most destabilizing at about theta=0 degrees geometry at B3LYP/67-31G*, 6-311G*, 6-31G(2d), 6-311G(2d) levels. Besides, the one electron energy of the pi system is more sensitive to pi delocalization than that of the or system. Furthermore, it is the electronic coupling between the pi and sigma electrons, rather than the pi-pi and sigma-sigma interaction, that plays a main role in determining Coulomb and the exchange-correlation energy effects associated with their interaction between fragments. |
| 语种 | 英语 |
| WOS记录号 | WOS:000239983300033 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/58005]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yu Zhong-Heng |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Stable & Unstable Species, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma Yan-Ping,Bao Peng,Yu Zhong-Heng. Separation of DFT energy and the study on pi-electron delocalization energy in benzylideneaniline[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2006,27(8):1526-1529. |
| APA | Ma Yan-Ping,Bao Peng,&Yu Zhong-Heng.(2006).Separation of DFT energy and the study on pi-electron delocalization energy in benzylideneaniline.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,27(8),1526-1529. |
| MLA | Ma Yan-Ping,et al."Separation of DFT energy and the study on pi-electron delocalization energy in benzylideneaniline".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 27.8(2006):1526-1529. |
入库方式： OAI收割
来源：化学研究所
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