原子与分子物理学报2017，Vol.34Issue(2)：357-361,5.DOI:103969/j.issn.1000-0364.2017.04.038
3发色团激发态分子内质子转移机理的研究
The investigation of excited-State intramolecular proton transfer mechanism of 3 chromophore
摘要
Abstract
The density functional theory (DFT) and time-dependent density functional theory (TDDFT) were employed to investigate the excited-state intramolecular proton transfer (ESIPT) mechanism of 3 chromophore in the aprotic DMSO solvent.The intramolecular hydrogen bond was proved to be strengthened through the analyzing of calculated primary bond lengths, angles, and the IR vibrational spectra of the molecule in the ground and excited states.The electronic spectra observed at the previous experiment were reproduced well through the calculated vertical excited energy, indicating the rationality and correctness of the methods adopted in our calculation.The analysis of the intramolecular charge transfer via the frontier molecular orbitals predicted the reaction of the ESIPT process.As a consequence, the ESIPT mechanism of the 3 chromophore is elucidated definitely.关键词
激发态/分子内质子转移/电子光谱Key words
Excited State/Intramolecular Proton Transfer/Electronic Spectra引用本文复制引用
李明尚,任维义,贺梓淇..3发色团激发态分子内质子转移机理的研究[J].原子与分子物理学报,2017,34(2):357-361,5.基金项目
四川省科技厅应用基础项目(2014JY0133) （2014JY0133）
西华师范大学重大探索性基金资助项目(14A001) （14A001）
