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

• 作 者: Yuzhi Song Songsong Liu Jiajun Lu Hui Zhang Changzhe Zhang Jun Du
• 机 构: Shandong Province Key Laboratory of Medical Physics and Image Processing Technology,School of Physic
• 出 处: 中国物理B（英文版）
• 发表日期: 2019年9期
• 关键词: excited state intramolecular proton transfer (ESIPT) hydrogen bond reduced densi

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.