采用密度泛函方法,研究了大黄中几种蒽醌类化合物与氧分子以及DNA和RNA碱基之间的光敏反应。所有的激发态计算包括垂直激发能采用的都是含时密度泛函方法(TD.DFT)。计算结果表明:有氧条件下,大黄蒽醌类化合物在真空和溶剂中都能产生单重态氧~1O_2,而只有在水溶液中才能产生超氧负离子自由基O_2~(*-)无氧条件下,在水和乙醚溶剂中,大黄蒽醌类化合物可以损害DNA和RNA。 Density functional method was used to study the photosensitization reaction of several anthraquinones with oxygen molecules and DNA and RNA bases in rhubarb. All excited-state calculations, including vertical excitation, use time-dependent density functional methods (TD.DFT). The results show that under aerobic conditions, the anthraquinones of Rhubarb can produce singlet oxygen ~ 10% in vacuum and solvent, and the anaerobic condition of superoxide anion radical O_2 ~ (* -) can only be produced in aqueous solution Under the water and ether solvents, rhubarb anthraquinones can damage DNA and RNA.