【摘要】 应用密度泛函理论（DFT）和含时密度泛函理论（TDDFT）方法,研究了1,8-萘酰亚胺类荧光探针BF1（N-丁基-4,5-二[（吡啶-2-甲基）氨基]1,8-萘酰亚胺）与Cu²⁺的络合以及产生蓝移荧光的机理.计算结果表明:BF1受光激发后,萘氨基与萘环之间的N—C键扭转形成NC醌型结构,导致N上p电子向萘环π*轨道转移,形成分子内电荷转移（ICT）,荧光波长红移.BF1与Cu²⁺络合后,使N—C键扭转受到限制,阻断了ICT作用,只存在局域发射（LE）荧光,相对于BF1的荧光波长发生蓝移.更多还原

【Abstract】 Density functional theory（DFT）and time-dependent density functional theory（TDDFT）were used to study the coordination of the naphthalimide-based fluorescent probe BF1（N-Buytl-4,5-di[（pyridin-2-ylmethyl）amino]-1,8-naphthalimide）with Cu²⁺,and the mechanism for the fluorescence blue-shift.The results indicated that in the exited state of probe BF1,the N-C bond between the4-amino group and naphthaleneturnstoformaNCquinonetypestructurethatthepelectronsofN transferintotheπ*system of naphthalene,forming intramolecular charge transfer（ICT）and the redshifted fluorescence.In the coordination complex BF1-Cu²⁺complex,the distortion of N—C bond is hindered,and the ICT state is interdicted.Therefore,only the local excited（LE）state can be observed which looks like a fluorescent blue shift with respect to that of probe BF1.更多还原