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Theoretical study on twisted intramolecular charge transfer of 1-aminoanthraquinone in different solvents

文献类型：期刊论文

作者Sun, Si-Mei1; Zhang, Song2; Jiang, Chao1; Guo, Xiao-Shan1; Hu, Yi-Hui1
刊名CHINESE PHYSICS B
出版日期2018-08-01
卷号27期号:8
关键词1-aminoanthraquinone Conformational Relaxation Twisted Intra-molecular Charge Transfer Quantum Chemical Calculations
ISSN号1674-1056
DOI10.1088/1674-1056/27/8/083401
文献子类Article
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.
WOS关键词ANTHRAQUINONE DERIVATIVES ; INTERNAL-CONVERSION ; SHPOLSKII MATRIX ; PROTON-TRANSFER ; EXCITED-STATES ; DNA ; FLUORESCENCE ; DYNAMICS ; RELAXATION ; 4-(DIMETHYLAMINO)BENZONITRILE
WOS研究方向Physics
语种英语
WOS记录号WOS:000442025200001
出版者IOP PUBLISHING LTD
资助机构Program of Outstanding Innovation Team of Hubei Normal University, China(T201502) ; Program of Outstanding Innovation Team of Hubei Normal University, China(T201502) ; Natural Science Foundation of Hubei Province, China(2014CFB349 ; Natural Science Foundation of Hubei Province, China(2014CFB349 ; National Natural Science Foundation of China(11674355) ; National Natural Science Foundation of China(11674355) ; 2016CFC742) ; 2016CFC742) ; Program of Outstanding Innovation Team of Hubei Normal University, China(T201502) ; Program of Outstanding Innovation Team of Hubei Normal University, China(T201502) ; Natural Science Foundation of Hubei Province, China(2014CFB349 ; Natural Science Foundation of Hubei Province, China(2014CFB349 ; National Natural Science Foundation of China(11674355) ; National Natural Science Foundation of China(11674355) ; 2016CFC742) ; 2016CFC742) ; Program of Outstanding Innovation Team of Hubei Normal University, China(T201502) ; Program of Outstanding Innovation Team of Hubei Normal University, China(T201502) ; Natural Science Foundation of Hubei Province, China(2014CFB349 ; Natural Science Foundation of Hubei Province, China(2014CFB349 ; National Natural Science Foundation of China(11674355) ; National Natural Science Foundation of China(11674355) ; 2016CFC742) ; 2016CFC742) ; Program of Outstanding Innovation Team of Hubei Normal University, China(T201502) ; Program of Outstanding Innovation Team of Hubei Normal University, China(T201502) ; Natural Science Foundation of Hubei Province, China(2014CFB349 ; Natural Science Foundation of Hubei Province, China(2014CFB349 ; National Natural Science Foundation of China(11674355) ; National Natural Science Foundation of China(11674355) ; 2016CFC742) ; 2016CFC742)
源URL[http://ir.wipm.ac.cn/handle/112942/13048]  
专题中国科学院武汉物理与数学研究所
通讯作者Sun, Si-Mei
作者单位1.Hubei Normal Univ, Coll Phys & Elect Sci, Hubei Key Lab Pollutant Anal & Reuse Technol, Huangshi 435002, Peoples R China
2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China
推荐引用方式
GB/T 7714		 Sun, Si-Mei,Zhang, Song,Jiang, Chao,et al. Theoretical study on twisted intramolecular charge transfer of 1-aminoanthraquinone in different solvents[J]. CHINESE PHYSICS B,2018,27(8).
APA Sun, Si-Mei,Zhang, Song,Jiang, Chao,Guo, Xiao-Shan,&Hu, Yi-Hui.(2018).Theoretical study on twisted intramolecular charge transfer of 1-aminoanthraquinone in different solvents.CHINESE PHYSICS B,27(8).
MLA Sun, Si-Mei,et al."Theoretical study on twisted intramolecular charge transfer of 1-aminoanthraquinone in different solvents".CHINESE PHYSICS B 27.8(2018).

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来源：武汉物理与数学研究所

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