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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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萘酰亚胺类电荷转移化合物能隙的理论研究
DOI: 10.6023/A14110795, PP. 53-59
Keywords: 萘酰亚胺,热激活延迟荧光,能级差,量化计算
Abstract:
采用TD-DFT的最优Hartree-Fock(HF)交换方法,计算以1,8-萘酰亚胺为受体(A),9,9-二甲基-9,10-二氢吖啶、吩噁嗪等为给体(D)构建的12种分子内电荷转移化合物的最低激发单重态和最低激发三重态的能级差(ΔEST),并探寻降低ΔEST的方法.结果表明D-A型分子比相应的D-苯桥-A型分子具有更低的ΔEST.增加D与A间的扭曲二面角(空间位阻)和提高D的给电子能力能够有效地降低D-A型分子的ΔEST.计算发现4-(9,9-二甲基-9,10-二氢吖啶)-N-苯基-1,8-萘酰亚胺(4b)和4-(吩噁嗪)-N-苯基-1,8-萘酰亚胺(5b)的ΔEST分别为0.01和0.02eV,它们的起始荧光波长分别为575nm和621nm,垂直激发的振子强度分别是0.0002和0.0025.这两种化合物有望成为发橙红光和红光的热激活延迟荧光材料.
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