Substitution effect of nitrogen atoms with carbon atoms in porphyrin on the electronic structure and excited states properties
文献类型：期刊论文
| 作者 | Liu XJ ; Pan QH ; Meng J ; Feng JK |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2006 |
| 卷号 | 765期号:1-3页码:61-69 |
| 关键词 | DENSITY-FUNCTIONAL THEORY FREE-BASE PORPHYRIN EXCITATION-ENERGIES ABSORPTION-SPECTRA FORCE-FIELD PORPHIN APPROXIMATION |
| ISSN号 | 0166-1280 |
| 通讯作者 | meng j |
| 中文摘要 | density functional theory (dft) electronic structure calculations were carried out to predict the structures and the absorption and emission spectra for porphyrin and a series of carbaporphyrins-carbaporphyrin, adj-dicarbaporphyrin, opp-dicarbaporphyrin, tricarbaporphyrin and tetracarbaporphyrin. the ground- and excited-state geometries were optimized at the b3lyp/6-31g(d) and cis/6-31g(d) level, respectively. the optimized ground-state geometry and absorption spectra of porphyrin, calculated by dft and time-dependent dft (tddft), are comparable with the available experimental values. based on the optimized excited-state geometries obtained by cis/6-31g(d) method, the emission properties are calculated using tddft method at the b3lyp/6-31g(d) level. the effects of the substitution of nitrogen atoms with carbon atoms at the center positions of porphyrin are discussed. the results indicate that the two-pyrrole nitrogens are important to the chemical and physical properties for porphyrin. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000239268900009 |
| 公开日期 | 2010-08-17 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/16733]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Liu XJ,Pan QH,Meng J,et al. Substitution effect of nitrogen atoms with carbon atoms in porphyrin on the electronic structure and excited states properties[J]. journal of molecular structure-theochem,2006,765(1-3):61-69. |
| APA | Liu XJ,Pan QH,Meng J,&Feng JK.(2006).Substitution effect of nitrogen atoms with carbon atoms in porphyrin on the electronic structure and excited states properties.journal of molecular structure-theochem,765(1-3),61-69. |
| MLA | Liu XJ,et al."Substitution effect of nitrogen atoms with carbon atoms in porphyrin on the electronic structure and excited states properties".journal of molecular structure-theochem 765.1-3(2006):61-69. |
入库方式： OAI收割
来源：长春应用化学研究所
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