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	Tddft study on aluminum and fluoride dual-sensing mechanism of a schiff-base sensor
	Liu, Dong1,2; Wang, Jie-Ping1; Li, Guang-Yue1; Zhou, Can-Hua2
刊名	Spectrochimica acta part a-molecular and biomolecular spectroscopy
	2019-03-15
卷号	211页码:44-51
关键词	Sensor Fluorescence Excited state Tict Espt
ISSN号	1386-1425
DOI	10.1016/j.saa.2018.11.043
通讯作者	Li, guang-yue(gyli@ncst.edu.cn) ; Zhou, can-hua(chzhou@dicp.ac.cn)
英文摘要	The aluminum and fluoride dual-sensing mechanism of a previously reported sensor with a schiff-base moiety (spectrochim. acta a, 2017, 183, 267-274) has been investigated by density functional theory (dft) and time-dependent dft (tddft) methods. the present calculations reproduce the photoproperties of the sensor as well as its aluminum and fluoride complexes, which illustrates that dft and tddft constitute a reliable tool for uncovering detailed fluorescence-based sensing mechanisms in diverse electronic states. theoretical results indicate that there are two o-h center dot center dot center dot n hydrogen bonds in the sensor and two o-h center dot center dot center dot n hydrogen bonds in its f- complex. different degrees of coplanarity caused by these hydrogen bonds are responsible for their distinct absorption wavelengths. however, excited-state geometry optimization and a scan of the potential-energy surface show that there is twisted intramolecular charge transfer about the c=n bond in the sensor molecule and an excited-state proton-transfer process from the fluoride anion to the neighboring n atom in the fluoride-sensor complex, whereby the fluorescence is quenched. a cheiadon-enhanced fluorescence effect associated with the aluminum-sensor complex shows a different excited-state process. the local excitation and emission occur exclusively within the planar fluorophore, and negligible structural change upon excitation of the aluminum sensor complex leads to its strong fluorescence. therefore, it is theoretically explained why the sensor may be successfully used to analyze the fluoride anion by absorption spectroscopy and the aluminum cation by emission spectroscopy. (c) 2018 elsevier b.v. all rights reserved.
WOS关键词	GAUSSIAN-BASIS SETS ; FLUORESCENT SENSOR ; MULTIFUNCTIONAL SENSOR ; COLORIMETRIC SENSOR ; ATOMS LI ; TD-DFT ; PROBE ; CHEMOSENSOR ; MEDIA ; ANION
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000457506200006
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2372843
专题	大连化学物理研究所
通讯作者	Li, Guang-Yue; Zhou, Can-Hua
作者单位	1.North China Univ Sci & Technol, Coll Chem Engn, Tangshan 063009, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Stare Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Liu, Dong,Wang, Jie-Ping,Li, Guang-Yue,et al. Tddft study on aluminum and fluoride dual-sensing mechanism of a schiff-base sensor[J]. Spectrochimica acta part a-molecular and biomolecular spectroscopy,2019,211:44-51.
APA	Liu, Dong,Wang, Jie-Ping,Li, Guang-Yue,&Zhou, Can-Hua.(2019).Tddft study on aluminum and fluoride dual-sensing mechanism of a schiff-base sensor.Spectrochimica acta part a-molecular and biomolecular spectroscopy,211,44-51.
MLA	Liu, Dong,et al."Tddft study on aluminum and fluoride dual-sensing mechanism of a schiff-base sensor".Spectrochimica acta part a-molecular and biomolecular spectroscopy 211(2019):44-51.

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