Molecular design study of organic photo-functional materials - I. Quantum chemical study on fulgide photochromic materials
文献类型：期刊论文
| 作者 | Zhou, WL; Jiang, HL ; Chen, JZ; Luo, XM; Gu, JD; Chen, KX; Ji, RY
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| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 1999 |
| 卷号 | 57期号:2页码:132-138 |
| 关键词 | photochromic fulgide AM1 |
| ISSN号 | 0567-7351 |
| 文献子类 | Article |
| 英文摘要 | In this paper, semi-empirical method AM1 is used to study the relationship between structures and photochromic properties of fulgides. Structures of six kinds of fulgides were optimized. The calculated ground state equilibrium structure of 1E was compared with that of experiment - a and the quantum chemical calculation results of others. Our result indicated that the first singlet excited structures of unclosed and closed fulgides were more similar to each other than their ground states, which explained why fulgides were both thermostable and photochromic. The trend of the quantum yield of ring opening (Phi(CE)) is in agreement with that of bond order of C(10)-C(15) of closure structures of fulgides. However, the quantum yield of ring closure (Phi(EC)) cannot be interpreted simply in terms of the distance and bond order of C ( 10) - C ( 15). Regarding unclosed fulgides, the reason for the shorter distance between C(10)-C(15) in excited state than that in ground state is believed to be the torsion interaction between furan group and R-2. Additionally, carbon atomic net charges of 1E can be used to explain its C-13 NMR data. |
| WOS研究方向 | Chemistry |
| 语种 | 中文 |
| CSCD记录号 | CSCD:490224 |
| WOS记录号 | WOS:000078981800002 |
| 出版者 | ACTA CHIMICA SINICA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274763]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Zhou, WL |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 200031, Peoples R China 2.E China Normal Univ, Dept Chem, Shanghai 200062, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, WL,Jiang, HL,Chen, JZ,et al. Molecular design study of organic photo-functional materials - I. Quantum chemical study on fulgide photochromic materials[J]. ACTA CHIMICA SINICA,1999,57(2):132-138. |
| APA | Zhou, WL.,Jiang, HL.,Chen, JZ.,Luo, XM.,Gu, JD.,...&Ji, RY.(1999).Molecular design study of organic photo-functional materials - I. Quantum chemical study on fulgide photochromic materials.ACTA CHIMICA SINICA,57(2),132-138. |
| MLA | Zhou, WL,et al."Molecular design study of organic photo-functional materials - I. Quantum chemical study on fulgide photochromic materials".ACTA CHIMICA SINICA 57.2(1999):132-138. |
入库方式： OAI收割
来源：上海药物研究所
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