萘醌分子光致生物活性的理论研究  

Theoretical investigation on the photosensitive activity for naphthazarin

作　　者：赵雪[1] 陈德展[2] 

机构地区：[1]泰山学院化学系,山东泰安271021 [2]山东师范大学化学化工与材料科学学院,山东济南250014

出　　处：《计算机与应用化学》2008年第4期415-418,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金(20573070)

摘　　要：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。Naphthazarin is a kind of compound with great light-induced activity and the same active center as PQD. Comparing with perylenequinonoid and its analogue, naphthazarin shows more planar and higher symmetric property. Therefore it is an ideal model compound for our study of PQD. IRC calculations were carried out for naphthazarin to determine the behavior of its excited-state IHT process. We find that there exist energy intersection of IHT reaction in the singlet and the triplet states. The crossing of the potential energy surfaces of excited states makes the ISC process possible. Hence, we conclude that intramolecular hydrogen transfer present in naphthazarin should be the origin of its photosensitive activity. This work will be of great significance for exploring the intrinscial relationship between the ESIHT reaction and the photosensitive activity of PQD.

关 键 词：萘醌 分子内氢传递 光致生物活性 

分 类 号：O64[理学—物理化学]