TDDFT study on the excited states of artemisinin
作者单位：Key Laboratory of Theoretical Chemistry of Environment Ministry of Education School of Chemistry and Environment South China Normal University
会议名称：《第十三届全国量子化学会议》
会议日期：2017年
学科分类：1007[医学-药学(可授医学、理学学位)] 10[医学]
关 键 词：TDDFT excited states artemisinin water solubility
摘 要：The theoretical studies on the excited-state properties of artemisinin are discussed in this presentation. The vertical absorption spectra,optimized excited-state molecular structures, Mulliken atomic charges,and molecular electrostatic potential have been calculated by the time dependent density functional theory(TDDFT) using the B3LYP functional with the 6-311 G(d) basis set. According to the calculated HOMO–LUMO of the artemisinin as well as the molecular electrostatic potential(MEP), we found that the peroxy bond is the active center which is responsible for the photochemical properties of artemisinin. Our theoretical results agree nicely with the experimental phenomenon: the water solubility of artemisinin is greatly increased after being exposed to the UV light