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采用量子化学从头算HF/6-31G*和组态相互作用CIS/6-31G*计算法,研究了naphthazarin分子单重态和三重态分子内氢传递过程的最低能量途径。通过计算,我们发现naphthazarin分子S_1态IHT与T_1态IHT势能面会发生交叉,从而引发高效的系间窜越过程,提高三重态的量子产率,我们认为这就是naphthazarin光致生物活性的根源,并进一步推测苝醌类光敏剂光敏特性的根源也是在此。
The lowest energy pathway of hydrogen transfer in naphthazarin molecular and triplet states has been studied by using the ab initio HF / 6-31G * quantum chemistry calculations and the configurational interaction CIS / 6-31G * method. Through calculation, we find that the IHT potential of naphthalin molecules in S_1 state cross with that of T_1 state, which leads to high efficient intersystem crossing process and increase the quantum yield of triplet state. We think this is the origin of naphthazarin photoreactivity It is further speculated that perylene quinone photosensitizer photosensitive root causes of the source is here.