Theoretical investigation on the one- and two-photon absorption properties of a series of porphyrazines with annulated 1,2,5-thiadiazole and 1,4-dimethyloxybenzene moieties
文献类型：期刊论文
| 作者 | Zhou, X; Ren, AM; Feng, JK; Shuai, ZG |
| 刊名 | JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
 |
| 出版日期 | 2005-05-31 |
| 卷号 | 172期号:2页码:126-134 |
| 关键词 | Porphyrazine Two-photon Absorption Zindo Sum-over-states |
| ISSN号 | 1010-6030 |
| DOI | 10.1016/j.jphotochem.2004.12.011 |
| 英文摘要 | On the basis of equilibrium geometries optimized by B3LYP/6-31G(d) method, the one-photon absorption properties of a series of substituted porphyrazines have been investigated theoretically using time-dependent density functional theory and the semiempirical ZINDO method, respectively. The comparisons with the available experimental data confirmed that the reliability of the ZINDO method in predicting the electronic absorption properties. According to the one-photon absorption properties obtained from the ZINDO method, two-photon absorption properties of molecules have been studied, using ZINDO and sum-over-states methods. The results have showed that the molecule with symmetrically substituted with electron donors exhibits the maximum two-photon absorption cross-section (up to 5276.8 GM) in all the studied molecules. The molecular centrosymmetry has a positive effect on the enhancement of the two-photon absorption cross-section. For the molecules with multi two-photon absorption peaks, the cross-section in the region from 750 to 860nm is enhanced by one order of magnitude compared with that in the region from 1050 to 1200 nm. © 2004 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000229159900004 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56825]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Feng, JK |
| 作者单位 | 1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Jilin Univ, Coll Chem, Changchun 130023, Peoples R China 3.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, X,Ren, AM,Feng, JK,et al. Theoretical investigation on the one- and two-photon absorption properties of a series of porphyrazines with annulated 1,2,5-thiadiazole and 1,4-dimethyloxybenzene moieties[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2005,172(2):126-134. |
| APA | Zhou, X,Ren, AM,Feng, JK,&Shuai, ZG.(2005).Theoretical investigation on the one- and two-photon absorption properties of a series of porphyrazines with annulated 1,2,5-thiadiazole and 1,4-dimethyloxybenzene moieties.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,172(2),126-134. |
| MLA | Zhou, X,et al."Theoretical investigation on the one- and two-photon absorption properties of a series of porphyrazines with annulated 1,2,5-thiadiazole and 1,4-dimethyloxybenzene moieties".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 172.2(2005):126-134. |
入库方式： OAI收割
来源：化学研究所
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