Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation
文献类型：期刊论文
| 作者 | Wei, Lu1; She, Yuanbin1; Yu, Yanmin1; Yao, Xiaoqian2; Zhang, Suojiang2 |
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2012-06-01 |
| 卷号 | 18期号:6页码:2483-2491 |
| 关键词 | DFT Electronic properties Geometric properties Iron tetraphenylporphyrin Substituent effect |
| ISSN号 | 1610-2940 |
| 通讯作者 | She, YB |
| 英文摘要 | To investigate the effects of the substituents, substituent positions and axial chloride ligand on the geometric and electronic properties of the iron tetraphenylporphyrin (FeTPP), a series of the substituented iron tetraphenylporphyrins and their chlorides, FeT(o/p-R)PP and FeT(o/p-R)PPCl (R = -H, -Cl, -NO2, -OH, -OCH3), were systematically calculated without any symmetry constraint by using DFT method. For geometric structure, the substituent position and axial Cl ligand change the configuration of the iron porphyrin obviously. The ortho-substituents prefer making the phenyls perpendicular to the porphyrin ring; the axial chloride draws the central Fe ion similar to 0.500 out of the porphyrin plane toward the ligand. With regard to electronic properties, it is found that E-LUMO could be related to the catalytic activity. The electron-withdrawing group always lowers the energies of both frontier orbitals, while the electron-donating one heightens them simultaneously, but they affect the E-HOMO and E-LUMO in the same sequence, -NO2 < -Cl < -H < -OH < -OCH3. The substituent effects on the central Fe ion were explored by calculating NBO charge distribution, spin density and natural electron configuration. |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology |
| 类目[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| 研究领域[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| 关键词[WOS] | METALLOPORPHYRIN-CATALYZED HYDROXYLATION ; DENSITY-FUNCTIONAL THEORY ; FE-PORPHYRIN ; SPIN-STATE ; ALIPHATIC HYDROXYLATION ; IRON(III) PORPHYRINS ; PALLADIUM CLUSTERS ; MOLECULAR-OXYGEN ; O-2 BINDING ; COMPLEXES |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000304621400022 |
| 公开日期 | 2013-10-17 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3598]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Beijing Univ Technol, Inst Green Chem & Fine Chem, Beijing 100124, Peoples R China 2.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, Lu,She, Yuanbin,Yu, Yanmin,et al. Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation[J]. JOURNAL OF MOLECULAR MODELING,2012,18(6):2483-2491. |
| APA | Wei, Lu,She, Yuanbin,Yu, Yanmin,Yao, Xiaoqian,&Zhang, Suojiang.(2012).Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation.JOURNAL OF MOLECULAR MODELING,18(6),2483-2491. |
| MLA | Wei, Lu,et al."Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation".JOURNAL OF MOLECULAR MODELING 18.6(2012):2483-2491. |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。