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Cu^(2+)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NC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Cu^(2+)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.
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-naphthalirnide) with Cu2+, and the mechanism for the fluores- cence blue-shift. The results indicated that in the exited state of probe BE1, the N-C bond between the 4-amino group and naphthalene turns to form a N=C quinone type structure that the p electrons of N transfer into the π* system of naphthalene,forming intramolecular charge transfer (ICT) and the red- shifted 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 ob- served which looks like a fluorescent blue shift with respect to that of probe BF1.
出处
《辽宁师范大学学报(自然科学版)》
CAS
2017年第2期207-214,共8页
Journal of Liaoning Normal University:Natural Science Edition
基金
精细化工国家重点实验室(大连理工大学)开放课题基金资助项目(KF1407)
关键词
铜离子比率荧光探针
1
8-萘酰亚胺
分子内电荷转移
荧光蓝移
含时密度泛函理论
copper ion ratiometric fluorescent probe
1,8-naphthalimide
intramolecular charge trans- fer
blue-shift fluorescence
time-dependent density function theory