theoreticalstudyontwistedintramolecularchargetransferof1aminoanthraquinoneindifferentsolvents
文献类型：期刊论文
| 作者 | Sun Simei1; Zhang Song2; Jiang Chao1; Guo Xiaoshan1; Hu Yihui1 |
| 刊名 | chinesephysicsb
 |
| 出版日期 | 2018 |
| 卷号 | 27期号:8 |
| ISSN号 | 1674-1056 |
| 英文摘要 | The twisted intramolecular charge transfer and the excited state relaxation of 1-aminoanthraquinone (1-NH2-AQ) in different solvents are investigated using quantum chemical calculations in this paper. The geometries of the ground state are optimized both in gas and solvents based on the high-level ab initio calculations, the lowest excited singlet state geometry is optimized only in gas for simplicity. An intramolecular charge transfer property is substantiated by the large change of dipole moments between the S-0 and S-1 states. The mechanism of twisted intramolecular charge transfer is proposed by the conformational relaxation on the potential surface of the S-1 state. Quantum chemical calculations present that internal conversion and intersystem crossing are important approaches to the ultrafast deactivation of the S-1 state via the twisting of the amino group. The smaller energy difference between the S-0 and S-1 state shows that the internal conversion process is much faster in a polar solvent than in a nonpolar solvent. Energy intersections between the T-2 and S-1 state in cyclohexane and dioxane indicate a faster intersystem crossing process in them than in ethanol. These theoretical results agree well with the previous experimental results. Energy barriers are predicted on the potential surface of the S-1 state, and they have a positive correlation to solvent viscosity, and the timescale of twisted intra-molecular charge transfer in dioxane is predicted to be longer than in cyclohexane and ethanol. |
| 资助项目 | [Program of Outstanding Innovation Team of Hubei Normal University, China] ; [Natural Science Foundation of Hubei Province, China] ; [National Natural Science Foundation of China] |
| 语种 | 英语 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/16339]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 作者单位 | 1.湖北师范大学 2.中国科学院武汉物理与数学研究所 |
| 推荐引用方式 GB/T 7714 | Sun Simei,Zhang Song,Jiang Chao,et al. theoreticalstudyontwistedintramolecularchargetransferof1aminoanthraquinoneindifferentsolvents[J]. chinesephysicsb,2018,27(8). |
| APA | Sun Simei,Zhang Song,Jiang Chao,Guo Xiaoshan,&Hu Yihui.(2018).theoreticalstudyontwistedintramolecularchargetransferof1aminoanthraquinoneindifferentsolvents.chinesephysicsb,27(8). |
| MLA | Sun Simei,et al."theoreticalstudyontwistedintramolecularchargetransferof1aminoanthraquinoneindifferentsolvents".chinesephysicsb 27.8(2018). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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