Substituent effect on N-benzylideneanilines by DFT energy partition
文献类型：期刊论文
| 作者 | Ma Yan-Ping; Bao Peng; Yu Zhong-Heng |
| 刊名 | CHINESE JOURNAL OF CHEMISTRY
 |
| 出版日期 | 2007-03-01 |
| 卷号 | 25期号:3页码:300-306 |
| 关键词 | Dft Energy Partition N-benzylideneaniline Localized Fragment Molecular Orbital Vertical Resonance Energy Substituent Effect |
| ISSN号 | 1001-604X |
| 英文摘要 | To investigate the substituent effect on pi-electron delocalization of the N-benzylideneaniline (NBA), the vertical resonance energies Delta E-v(theta) of eleven substituted NBAs were separated into pi and sigma parts at the B3LYP/6-311G(d) level of the Density Functional Theory (DFT). When substituted with an electron-releasing group -OH, the calculated Delta E-v(theta) of NBA was increased, indicative of more resonance destabilization than the mother molecule. However, when substituted with an electron-withdrawing group -NO2, the calculated Delta E-v(theta) values indicated less resonance destabilization. The most destabilizing effect was observed especially when the -OH group located at the ortho-position of the aromatic ring in the fragment -N=CH-Ar. For most of the substituted NBA molecules, it was the destabilized a framework that determined the destabilizing feature of the vertical resonance energy, instead of the stabilized pi system. When the -NO2 substituent at the para-position of the aromatic ring of the -N = CH-Ar group, the pi system had the highest stabilizing effect while the sigma framework exhibited the highest destabilizing effect. While the -NO2 substituent was at the para-position of the left aromatic ring (Ar-), the NBA had the least vertical resonance energy value. |
| 语种 | 英语 |
| WOS记录号 | WOS:000244805800008 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/60407]  |
| 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, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma Yan-Ping,Bao Peng,Yu Zhong-Heng. Substituent effect on N-benzylideneanilines by DFT energy partition[J]. CHINESE JOURNAL OF CHEMISTRY,2007,25(3):300-306. |
| APA | Ma Yan-Ping,Bao Peng,&Yu Zhong-Heng.(2007).Substituent effect on N-benzylideneanilines by DFT energy partition.CHINESE JOURNAL OF CHEMISTRY,25(3),300-306. |
| MLA | Ma Yan-Ping,et al."Substituent effect on N-benzylideneanilines by DFT energy partition".CHINESE JOURNAL OF CHEMISTRY 25.3(2007):300-306. |
入库方式： OAI收割
来源：化学研究所
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