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

Content Provider	Scilit
Author	Song, Yuzhi Liu, Songsong Lu, Jiajun Zhang, Hui Zhang, Changzhe Du, Jun
Copyright Year	2019
Description	Journal: Chinese Physics B 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 $S_{0}$ and $S_{1}$ states are scanned. It is concluded that the ability of proton transfer follows the order: FM
Related Links	https://iopscience.iop.org/article/10.1088/1674-1056/ab3434/pdf
ISSN	16741056
e-ISSN	20583834
DOI	10.1088/1674-1056/ab3434
Journal	Chinese Physics B
Issue Number	9
Volume Number	28
Language	English
Publisher	IOP Publishing
Publisher Date	2019-07-24
Access Restriction	Open
Subject Keyword	Journal: Chinese Physics B
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy