DICP OpenIR
Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation
Yang, Dapeng1,3; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Zhang, Qiaoli1; Zhang, Tianjie1
Corresponding AuthorYang, Dapeng(dpyang_ncwu@163.com)
KeywordDual intramolecular hydrogen bonds Steady state spectra Infrared vibrational spectra Frontier molecular orbital Charge density difference Potential energy surface
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2019-03-05
ISSN1386-1425
DOI10.1016/j.saa.2018.11.021
Volume210Pages:159-164
Funding ProjectKey Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023] ; Key Scientific Research Project of Colleges and Universities of Henan Province of China[16B140002] ; Science and Technology Research Project of Henan Province[172102210391]
Funding OrganizationKey Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordINTRAMOLECULAR CHARGE-TRANSFER ; SENSING MECHANISM ; SINGLE ; SOLVENT ; DERIVATIVES ; INSIGHTS ; SYSTEM ; POLAR ; TDDFT ; RELAY
AbstractA novel fluorescence molecule (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine (HMPM) has been explored theoretically in this present work. Based on density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, we investigate the excited state hydrogen bonding behaviors and excite state intramolecular proton transfer (ESIPT) process for HMPM molecule. Via simulating the reduced density gradient (RDG) versus sign(lambda(2))rho, we firstly verify the double intramolecular hydrogen bonds (O1-H2...N3 and O4-H5...N6) for HMPM system. Comparing with the changes about these two hydrogen bonds (i.e., bond distances, bond angles and infrared (IR) vibrational spectra), we find that they should be enhanced in the first excited state upon the photo-excitation. The shortened hydrogen bonding distance of H2...N3 and H5...N6 provide the possibility for ESIPT reaction. Given the photo-excitation process, we confirm the charge redistribution around the hydrogen bonding moieties plays an important role as a driving force for the ESIPT process. Further, via constructing S-0-state and S-1-state potential energy surfaces (PESs), we confirm the excited state double proton transfer (ESDPT) is excludable since the high optimized energy and high potential energy barrier. While the low potential barrier for excited state single proton transfer path results in the ultrafast ESIPT reaction, which explains why the initial HMPM fluorescence peak cannot be detected in previous experimental phenomenon. This work not only clarifies the excited state dynamical behavior for HMPM system, but also explains previous experimental phenomenon and attributions about steady state spectra. We hope this work can facilitate novel applications based on the novel HMPM system in future. (C) 2018 Elsevier B.V. All rights reserved.
Language英语
Funding OrganizationKey Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Science and Technology Research Project of Henan Province ; Science and Technology Research Project of Henan Province
WOS IDWOS:000456223400020
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166281
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang, Dapeng
Affiliation1.North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China
2.Jiaozuo Univ, Basic Teaching Dept, Jiaozuo 454000, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Yang, Dapeng,Yang, Guang,Jia, Min,et al. Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2019,210:159-164.
APA Yang, Dapeng,Yang, Guang,Jia, Min,Song, Xiaoyan,Zhang, Qiaoli,&Zhang, Tianjie.(2019).Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,210,159-164.
MLA Yang, Dapeng,et al."Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 210(2019):159-164.
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