DFT study of driving force for distorting benzylideneaniline molecule away from planar geometry
文献类型：期刊论文
| 作者 | Ma Yan-Ping; Bao Peng; Yu Zhong-Heng |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2006-07-14 |
| 卷号 | 64期号:13页码:1304-1308 |
| 关键词 | Energy Separation Density Functional Theory Vertical Resonance Energy Sigma-pi Orbital Interaction Energy Benzylideneaniline |
| ISSN号 | 0567-7351 |
| 英文摘要 | In order to understand the nature of the driving force for distorting the non-planar molecule benzylideneaniline (NBA) away from its planar geometry, two energy effects, the vertical resonance energy Delta E-v(theta) and the sigma-pi orbital interaction energy Delta E-sigma pi(theta), were calculated with the DFT method, and then partitioned into their pi and sigma parts, denoted as Delta Ev(-pi)(theta) and Delta EV-sigma(theta), Delta E(sigma pi)-pi(theta) and Delta E(sigma pi)-sigma(theta) respectively. Delta E-V(theta) is always destabilizing, and has a tendency to distort NBA molecule away from its planar geometry as far as possible. Similarly, Delta E-sigma pi(theta) is also destabilizing, however, it is most destabilizing at the theta=90 degrees geometry. NBA molecule would prefer the theta=90 degrees geometry if there were no interaction between the a and pi systems. The fact dE(T)(theta)/d theta=0 (total energy) around theta=40 degrees geometry, is a compromise between the various orbital interactions including pi-pi, sigma-pi interactions. |
| 语种 | 英语 |
| WOS记录号 | WOS:000239181500002 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/58567]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ma Yan-Ping |
| 作者单位 | Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma Yan-Ping,Bao Peng,Yu Zhong-Heng. DFT study of driving force for distorting benzylideneaniline molecule away from planar geometry[J]. ACTA CHIMICA SINICA,2006,64(13):1304-1308. |
| APA | Ma Yan-Ping,Bao Peng,&Yu Zhong-Heng.(2006).DFT study of driving force for distorting benzylideneaniline molecule away from planar geometry.ACTA CHIMICA SINICA,64(13),1304-1308. |
| MLA | Ma Yan-Ping,et al."DFT study of driving force for distorting benzylideneaniline molecule away from planar geometry".ACTA CHIMICA SINICA 64.13(2006):1304-1308. |
入库方式： OAI收割
来源：化学研究所
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