DICP OpenIR
Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone
Liu, Li-Yan1; Wu, Shuai-Shuai1; Yu, Jie1; Chai, Shuo1,2; Cong, Shu-Lin1
Corresponding AuthorChai, Shuo(chaishuo@dlut.edu.cn)
KeywordHydrogen bonds ESIPT Configuration twisting Potential energy curves Fluorescence
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2019-01-15
ISSN1386-1425
DOI10.1016/j.saa.2018.08.054
Volume207Pages:61-67
Funding ProjectLiaoning Provincial Natural Science Foundation of China[201602146] ; National Natural Science Foundation of China[1111304029] ; National Key R&D Program of China[2018YFA0306503] ; Fundamental Research Funds for the Central Universities of China[DUT15LK03]
Funding OrganizationLiaoning Provincial Natural Science Foundation of China ; Liaoning Provincial Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Fundamental Research Funds for the Central Universities of China ; Fundamental Research Funds for the Central Universities of China ; Liaoning Provincial Natural Science Foundation of China ; Liaoning Provincial Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Fundamental Research Funds for the Central Universities of China ; Fundamental Research Funds for the Central Universities of China ; Liaoning Provincial Natural Science Foundation of China ; Liaoning Provincial Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Fundamental Research Funds for the Central Universities of China ; Fundamental Research Funds for the Central Universities of China ; Liaoning Provincial Natural Science Foundation of China ; Liaoning Provincial Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Fundamental Research Funds for the Central Universities of China ; Fundamental Research Funds for the Central Universities of China
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordDENSITY-FUNCTIONAL THEORY ; DOUBLE PROTON-TRANSFER ; SENSING MECHANISM ; CHARGE-TRANSFER ; FLUORESCENT-PROBE ; METHANOL SOLUTION ; AQUEOUS-SOLUTION ; ION-SENSOR ; DYNAMICS ; CHEMOSENSOR
AbstractThe photophysical properties and photochemistry reactions of 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone (HPQ) system in different solutions are studied by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. Our theoretical investigation explores that an ultrafast barrier-free excited state intramolecular proton transfer (ESIPT) process occurs and the configuration twisting is found in the electronic excited state. In the polar protic methanol solution, the hydrogen-bonded complex composed by HPQ and two methanol molecules (HPQ-2M) could exist stably in the ground state. Upon photoexcitation the isolated HPQ is initially excited to the first excited state, while the HPQ-2M system is firstly excited to the S-3 state and undergoes internal conversion (IC) to the S-1 state. The intermolecular hydrogen bonds are strengthened in the excited state. The simulated electronic spectra agree well with the experimental results. The strengthening of the intermolecular hydrogen bonds is also confirmed by the calculated vibrational spectra. In addition, the intramolecular charge transfer happens in both HPQand HPQ-2M systems from the frontier molecular orbital analysis. (C) 2018 Elsevier B.V. All rights reserved.
Language英语
Funding OrganizationLiaoning Provincial Natural Science Foundation of China ; Liaoning Provincial Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Fundamental Research Funds for the Central Universities of China ; Fundamental Research Funds for the Central Universities of China ; Liaoning Provincial Natural Science Foundation of China ; Liaoning Provincial Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Fundamental Research Funds for the Central Universities of China ; Fundamental Research Funds for the Central Universities of China ; Liaoning Provincial Natural Science Foundation of China ; Liaoning Provincial Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Fundamental Research Funds for the Central Universities of China ; Fundamental Research Funds for the Central Universities of China ; Liaoning Provincial Natural Science Foundation of China ; Liaoning Provincial Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key R&D Program of China ; National Key R&D Program of China ; Fundamental Research Funds for the Central Universities of China ; Fundamental Research Funds for the Central Universities of China
WOS IDWOS:000449900100009
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166653
Collection中国科学院大连化学物理研究所
Corresponding AuthorChai, Shuo
Affiliation1.Dalian Univ Technol, Sch Phys, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Liu, Li-Yan,Wu, Shuai-Shuai,Yu, Jie,et al. Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2019,207:61-67.
APA Liu, Li-Yan,Wu, Shuai-Shuai,Yu, Jie,Chai, Shuo,&Cong, Shu-Lin.(2019).Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,207,61-67.
MLA Liu, Li-Yan,et al."Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 207(2019):61-67.
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