The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution

doi:10.1038/s41598-017-01780-7

	The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
	Li, Yongqing 1; Yang, Yunfan 1,2; Ding, Yong 1
刊名	SCIENTIFIC REPORTS
	2017-05-08
卷号	7
DOI	10.1038/s41598-017-01780-7
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.
语种	英语
WOS记录号	WOS:000400874500014
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/152278]
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
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
推荐引用方式 GB/T 7714	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.
APA	Li, Yongqing,Yang, Yunfan,&Ding, Yong.(2017).The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution.SCIENTIFIC REPORTS,7.
MLA	Li, Yongqing,et al."The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution".SCIENTIFIC REPORTS 7(2017).