Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-hydroxy-phenyl)-4(3h)-quinazolinone
文献类型：期刊论文
| 作者 | Liu, Li-Yan1; Wu, Shuai-Shuai1; Yu, Jie1; Chai, Shuo1,2; Cong, Shu-Lin1 |
| 刊名 | Spectrochimica acta part a-molecular and biomolecular spectroscopy
 |
| 出版日期 | 2019-01-15 |
| 卷号 | 207页码:61-67 |
| ISSN号 | 1386-1425 |
| 关键词 | Hydrogen bonds Esipt Configuration twisting Potential energy curves Fluorescence |
| DOI | 10.1016/j.saa.2018.08.054 |
| 通讯作者 | Chai, shuo(chaishuo@dlut.edu.cn) |
| 英文摘要 | The 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. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; DOUBLE PROTON-TRANSFER ; SENSING MECHANISM ; CHARGE-TRANSFER ; FLUORESCENT-PROBE ; METHANOL SOLUTION ; AQUEOUS-SOLUTION ; ION-SENSOR ; DYNAMICS ; CHEMOSENSOR |
| 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:000449900100009 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373082 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Chai, Shuo |
| 作者单位 | 1.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 |
| 推荐引用方式 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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来源：大连化学物理研究所
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