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采用量子化学从头算的计算方法,研究了竹红菌素(HA)4种异构体发生分子内质子传递(IPT)的过程。结果表明,在竹红菌素分子内质子传递的过程中不会发生碳骨架结构的变化,这与之前文献中的猜测是不一致的,利用CIS和TD方法计算研究了竹红菌素激发态分子内质子传递的过程.结果表明,竹红菌素顺式结构的IPT过程是一个～10ps的瞬态过程,而竹红菌素反式结构的IPT过程则是一个～50～250ps的瞬态过程.根据计算结果我们对竹红菌素和金丝桃蒽酮分子内质子传递模式之间的差异做出了初步的解释.
Using ab initio calculations, the intramolecular proton transfer (IPT) of four isomers of hypocrellin (HA) was studied. The results showed that there was no change in the carbon skeleton structure during the proton transfer in the hypocrellin molecule, which is inconsistent with the speculation in the previous literature. The calculation of the hypocrellin-excited molecule IPT process of hypocrellin cis-structure is a ~ 10ps transient process, while the IPT process of hypocrellin trans-structure is a ~ 50 ~ 250ps transient process Based on the results, we give a preliminary explanation of the difference between the intramolecular proton transfer modes of hypocrellin and hypericin.