The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone

doi:10.1088/1674-1056/ab3434

中国物理B ›› 2019, Vol. 28 ›› Issue (9): 93102-093102.doi: 10.1088/1674-1056/ab3434

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone

Yuzhi Song(宋玉志), Songsong Liu(刘松松), Jiajun Lu(陆佳骏), Hui Zhang(张慧), Changzhe Zhang(张常哲), Jun Du(杜军)

Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

收稿日期:2019-06-13 修回日期:2019-07-05 出版日期:2019-09-05 发布日期:2019-09-05
通讯作者: Yuzhi Song, Yuzhi Song E-mail:yzsong@sdnu.edu.cn;dujun@sdnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11874241, 11847224, and 11804195), the Shandong Province Higher Educational Science and Technology Program, China (Grant No. J15LJ03), the Taishan Scholar Project of Shandong Province, China, China Post-Doctoral Foundation (Grant No. 2018M630796), and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2018BA034).

The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone

Yuzhi Song(宋玉志), Songsong Liu(刘松松), Jiajun Lu(陆佳骏), Hui Zhang(张慧), Changzhe Zhang(张常哲), Jun Du(杜军)

Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Received:2019-06-13 Revised:2019-07-05 Online:2019-09-05 Published:2019-09-05
Contact: Yuzhi Song, Yuzhi Song E-mail:yzsong@sdnu.edu.cn;dujun@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11874241, 11847224, and 11804195), the Shandong Province Higher Educational Science and Technology Program, China (Grant No. J15LJ03), the Taishan Scholar Project of Shandong Province, China, China Post-Doctoral Foundation (Grant No. 2018M630796), and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2018BA034).

摘要/Abstract

摘要：

The excited state intramolecular proton transfer of four derivatives (FM, BFM, BFBC, CCM) of 3-hydroxychromone is investigated. The geometries of different substituents are optimized to study the substituent effects on proton transfer. The mechanism of hydrogen bond enhancement is qualitatively elucidated by comparing the infrared spectra, the reduced density gradient, and the frontier molecular orbitals. The calculated electronic spectra are consistent with the experimental results. To quantify the proton transfer, the potential energy curves (PECs) of the four derivatives in S₀ and S₁ states are scanned. It is concluded that the ability of proton transfer follows the order:FM > BFM > BFBC > CCM.

关键词: excited state intramolecular proton transfer (ESIPT), hydrogen bond, reduced density gradient (RDG), substituents

Abstract:

Key words: excited state intramolecular proton transfer (ESIPT), hydrogen bond, reduced density gradient (RDG), substituents

中图分类号: (Electronic structure and bonding characteristics)

31.15.ae

31.15.A- (Ab initio calculations) 31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

宋玉志, 刘松松, 陆佳骏, 张慧, 张常哲, 杜军. The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone[J]. 中国物理B, 2019, 28(9): 93102-093102.

Yuzhi Song(宋玉志), Songsong Liu(刘松松), Jiajun Lu(陆佳骏), Hui Zhang(张慧), Changzhe Zhang(张常哲), Jun Du(杜军). The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone[J]. Chin. Phys. B, 2019, 28(9): 93102-093102.

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The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone

The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone

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