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

Abstract 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. T...

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Autores principales:	Yongqing Li, Yunfan Yang, Yong Ding
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/6caca1523b0240b2ba0a9da1eceea215
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spelling	oai:doaj.org-article:6caca1523b0240b2ba0a9da1eceea2152021-12-02T15:05:31ZThe new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution10.1038/s41598-017-01780-72045-2322https://doaj.org/article/6caca1523b0240b2ba0a9da1eceea2152017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01780-7https://doaj.org/toc/2045-2322Abstract 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 (S0), the first excited state (S1) and the triple excited state (T1). Minimum energy crossing point (MECP) has been found in the S1 and T1 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 S0 state, T1 state and S1 state, respectively. The theoretical results are consistent with experiment in mixed and PCM model.Yongqing LiYunfan YangYong DingNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-15 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yongqing Li Yunfan Yang Yong Ding The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
description	Abstract 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 (S0), the first excited state (S1) and the triple excited state (T1). Minimum energy crossing point (MECP) has been found in the S1 and T1 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 S0 state, T1 state and S1 state, respectively. The theoretical results are consistent with experiment in mixed and PCM model.
format	article
author	Yongqing Li Yunfan Yang Yong Ding
author_facet	Yongqing Li Yunfan Yang Yong Ding
author_sort	Yongqing Li
title	The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
title_short	The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
title_full	The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
title_fullStr	The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
title_full_unstemmed	The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
title_sort	new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/6caca1523b0240b2ba0a9da1eceea215
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The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution

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