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用半经验量子化学方法ＡＭ１和ＰＭ３对竹红菌乙素及其溴代物进行了对比计算，考察了溴代作用对竹红菌乙素分子性质的影响。两种方法所得结果均表明，溴代作用使分子的生成热、前线轨道能级及偶极矩等参数都有所降低，溴代作用也影响了竹红菌乙素分子内氢键的性质，并能使其对光的吸收产生红移。
The effects of bromination on the molecular properties of hypocrellin B were investigated by using semi-empirical quantum chemical methods AM1 and PM3 for the comparison of hypocrellin B and its bromide. The results obtained by the two methods show that bromination reduces the formation temperature, frontier orbital energy level and dipole moment of the molecule, and the bromination also affects the intramolecular hydrogen bonding of hypocrellin B, And can make its absorption of light redshift.