井冈山大学学报（自然科学版）2026，Vol.47Issue(5)：21-28,8.DOI:10.3969/j.issn.1674-8085.2026.05.003
基于光药理学应用的吡咯偶氮苯光开关理性设计
Rational design of pyrroleazobenzene photoswitches for photopharmacology
摘要
Abstract
Density functional theory(DFT)combined with Eyring's theory was employed to systematically investigate the photoisomerization mechanism of pyrroleazobenzene(PyAB)and its key photoswitch properties including the absorption spectra and thermal relaxation half-life.Substitution with different functional groups reveals that the substituent effect can significantly modulate the photoswitch performances,thereby enabling the targeted rational design of photoswitches for photopharmacology.关键词
吡咯偶氮苯/分子设计/密度泛函理论/光开关/光药理学Key words
pyrroleazobenzene(PyAB)/molecular design/density functional theory/photoswitches/photopharmacology分类
化学化工引用本文复制引用
陈浩,魏金金,杜中昊,黄俭根..基于光药理学应用的吡咯偶氮苯光开关理性设计[J].井冈山大学学报（自然科学版）,2026,47(5):21-28,8.基金项目
国家自然科学基金项目(21461013) （21461013）
特种光电人工晶体材料江西省重点实验室项目(20242BCC32037) （20242BCC32037）
