Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation
文献类型：期刊论文
| 作者 | Wang, Chen-Wen2,3; Han, Ke-Li4; Lin, Sheng-Hsien2,3; Liu, Yu-Hui1,2,3; Wang, Shi-Ming1; Zhu, Chaoyuan2,3,4 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2016-10-28 |
| 卷号 | 145期号:16 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4965959 |
| 文献子类 | Article |
| 英文摘要 | The excited-state orientation hydrogen-bonding dynamics, and vibronic spectra of isoquinoline (IQ) and its cationic form IQc in water have been investigated at the time-dependent density functional theory quantum chemistry level plus Franck-Condon simulation and interpretation. The excited-state orientation hydrogen bond strengthening has been found in IQ: H2O complex due to the charge redistribution upon excitation; this is interpreted by simulated 1: 1 mixed absorption spectra of free IQ and IQ: H2O complex having best agreement with experimental results. Conversely, the orientation hydrogen bond in IQc: H2O complex would be strongly weakening in the S-1 state and this is interpreted by simulated absorption spectra of free IQc having best agreement with experimental results. By performing Franck-Condon simulation, it reveals that several important vibrational normal modes with frequencies about 1250 cm(-1) involving the wagging motion of the hydrogen atoms are very sensitive to the formation of the orientation hydrogen bond for the IQ/IQc:H2O complex and this is confirmed by damped Franck-Condon simulation with free IQ/IQc in water. However, the emission spectra of the IQ and IQc in water have been found differently. Upon the excitation, the simulated fluorescence of IQ in water is dominated by the IQ: H2O complex; thus hydrogen bond between IQ and H2O is much easier to form in the S-1 state. While the weakened hydrogen bond in IQc: H2O complex is probably cleaved upon the laser pulse because the simulated emission spectrum of the free IQc is in better agreement with the experimental results. Published by AIP Publishing. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; STATE PROTON-TRANSFER ; ELECTRONIC-ABSORPTION-SPECTRA ; LARGE MOLECULES ; POLYATOMIC-MOLECULES ; OVERLAP INTEGRALS ; EXCITED-STATES ; MODEL ; ANHARMONICITY ; TRANSITIONS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000387586200034 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169824]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Liu, Yu-Hui; Zhu, Chaoyuan |
| 作者单位 | 1.Bohai Univ, Dept Phys, Coll Math & Phys, Jinzhou 121013, Peoples R China 2.Natl Chiao Tung Univ, Dept Appl Chem, Inst Mol Sci, Hsinchu 30050, Taiwan 3.Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 30050, Taiwan 4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Chen-Wen,Han, Ke-Li,Lin, Sheng-Hsien,et al. Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(16). |
| APA | Wang, Chen-Wen,Han, Ke-Li,Lin, Sheng-Hsien,Liu, Yu-Hui,Wang, Shi-Ming,&Zhu, Chaoyuan.(2016).Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation.JOURNAL OF CHEMICAL PHYSICS,145(16). |
| MLA | Wang, Chen-Wen,et al."Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation".JOURNAL OF CHEMICAL PHYSICS 145.16(2016). |
入库方式： OAI收割
来源：大连化学物理研究所
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