N-乙基-3-[2-(8-羟基喹啉基)-乙烯基]咔唑的合成及理论研究

Synthesis and Theoretics Study of N-Ethyl-3-[2-(8-hydroxyquinolin-2-yl)vinyl]carbazole

设计合成了N-乙基-3-[2-(8-羟基喹啉基)-乙烯基]咔唑.以UV-Vis,1HNMR,FT-IR,元素分析和MS进行了结构表征,并测定了产物的光致发光(PL)性质.运用Gaussian98量子化学程序包,采用B3LYP密度泛函(DFT)的方法,在6-31G(d,p)水平上对分子的几何构型进行结构优化;预测目标产物的振动光谱,结果表明与实验值相符.

N-Ethyl-3-[2-（8-hydroxyquinolin-2-yl）vinyl]carbazole has been synthesized and identified by UV-Vis, ^1H NMR, FTIR, MS spectra and elemental analyses. Its photoluminescence properties were measured on an F-250 spectrometer. The geometry structure was optimized and vibration spectrum was predicted by the density functional theory calculations with the B3LYP functional on the level of 6-31G（d,p） basis set. The vibration spectrum predicted was compared with the observed value to be in good agreement.