摘要
通过1,3-偶极环加成方法在微波照射下合成了N-甲基-2-(4'-N-乙基咔唑基)-富勒烯吡咯烷(C60-Cz)和N-甲基-2-(4'-N,N-二苯基氨基)-富勒烯吡咯烷(C60-TPA),用质谱,1HNMR,IR等对其结构进行了表征.用激光光解时间分辨瞬态谱研究了N-甲基-2-(4'-N-乙基咔唑基)-富勒烯吡咯烷的分子内电荷转移过程,在近红外区观测到了长寿命电荷分离态C?6-0-Cz?+的存在,其寿命为0.28μs.运用Gaussian98量子化学程序包,利用密度泛函的方法对N-甲基-2-(4'-N,N-二苯基氨基)-富勒烯吡咯烷几何构型进行了优化,并在优化基础上用ZINDO方法计算了化合物C60-TPA的电子光谱,计算结果表明,光谱吸收峰在440nm,与实验值433nm基本一致.
N-Methyl-2-（N-ethylcarbozole）-fulleropyrrolidine and N-methyl-2-（4＇-N,N-diphenylamino）-fulleropyrrolidine were synthesized by 1,3-dipolar cycloaddition under microwave irradiation, which were characterized by MS, ^1H NMR, IR and UV-Vis. Photoinduced intramolecular electron transfer process from C60 moiety to carbazole moiety has been studied by nanosecond laser flash photolysis. The charge-separated state C60^·--Cz^·＋ was observed in the near-IR region with its life of 0.28μs. The electronic spectrum of the C60-TPA was studied by using ZINDO method on the basis of the optimized geometrics with B3LYP/6-31G＊ program. The results showed that the calculated absorption was beyond 440 nm, essentially consistent with experimental value 433 nm.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2005年第17期1587-1594,F0006,共9页
Acta Chimica Sinica
基金
国家自然科学基金(Nos.20231020
20471020)资助项目.
