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题名: The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
作者: Li, Yongqing1;  Yang, Yunfan1, 2;  Ding, Yong1
刊名: SCIENTIFIC REPORTS
发表日期: 2017-05-08
DOI: 10.1038/s41598-017-01780-7
卷: 7
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Multidisciplinary Sciences
研究领域[WOS]: Science & Technology - Other Topics
英文摘要: The new competitive mechanism of intermolecular and intramolecular hydrogen bond can be proposed with an improved mixed model. Upon the photoinduced process, the twisting intramolecular charge transfer (TICT) structure of the hydroxyphenyl imidazo [1, 2-a] pyridine (HPIP) can be obtained. TICT character prompts the fluorescent inactivation via non-radiative decay process. For exploring the photochemical and photophysical properties, the electronic spectra and the infrared (IR) vibrational spectra of titled compounds have been detailedly investigated. In addition, the frontier molecular orbitals (MOs) analysis visually reveals that the unbalanced electron population can give rise to the torsion of molecular structure. To further give an attractive insight into the non-radiative decay process, the potential energy curves have been depicted on the ground state (S-0), the first excited state (S-1) and the triple excited state (T-1). Minimum energy crossing point (MECP) has been found in the S-1 and T-1 state. On the MECP, the intersystem crossing (ISC) might be dominant channel. The density functional theory (DFT) and the time-dependent density functional theory (TDDFT) methods have been throughout employed in the S-0 state, T-1 state and S-1 state, respectively. The theoretical results are consistent with experiment in mixed and PCM model.
关键词[WOS]: INTRAMOLECULAR PROTON-TRANSFER ;  DENSITY-FUNCTIONAL THEORY ;  PHOTOINDUCED ELECTRON-TRANSFER ;  CARLO QUANTUM-MECHANICS ;  EXCITED-STATE ;  CHARGE-TRANSFER ;  TRANSFER ESIPT ;  PHOTOPHYSICAL PROPERTIES ;  FLUORESCENCE ;  DERIVATIVES
语种: 英语
WOS记录号: WOS:000400874500014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152278
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Li, Yongqing,Yang, Yunfan,Ding, Yong. The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution[J]. SCIENTIFIC REPORTS,2017,7.
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