| 第 45 卷第 6 期 |  | Vol. 45 No. 6 | | 2015 年 12 月 | Dec 2015 |
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所属栏目：医药及中间体
8-羟基喹啉衍生物的光谱性质模拟与预测 |
| 兰文波，聂长明*，高 莎，罗晶晶
（南华大学 化学化工学院，湖南 衡阳 421001） |
| 摘 要：采用密度泛函理论（DFT）中的B3LYP／6-311G**方法对2-甲酰基-8-羟基喹啉、5-甲酰基-8-羟基喹啉及7-甲酰基-8-羟基喹啉进行了理论计算与分子模拟，结果表明理论计算与模拟的红外光谱吸收峰和核磁共振化学位移与实验值高度吻合。并对尚未有文献报道的3、4和6位甲酰基取代的8-羟基-喹啉衍生物光谱性质进行了理论预测。 |
| 关键词：8-羟基喹啉；分子模拟；红外光谱；化学位移 |
| 中图分类号：T253.23 文献标识码：A 文章编号：1009-9212（2015）06-0039-03 |
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| Spectral properties simulation and prediction of 8-hydroxyquinoline derivatives |
| LAN Wen-bo, NIE Chang-ming*, GAO Sha, LUO Jing-jing
(College of Chemistry and Chemical Engineering, University of South China, Hengyang 421001, China) |
| Abstract：Theoretical computation and molecular simulation of the compounds including 2-formyl-8-hydroxyquinoline, 5-formyl-8-hydroxyquin-oline, and 7-formyl-8-hydroxyquino-line, were performed using density functional theory(DFT) at B3LYP/6-311G** level. The results showed that IR and 1H NMR data obtained from the theoretical simulation were conformed by their values obtained from experiments very well. The spectral properties of unreported 3,4 and 6-formyl substituted 8-hydroxyquinoline derivatives were also theoretically predicted. |
| Key words：8-hydroxyquinoline; molecular simulation; infrared spectroscopy; chemical shift |
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作者简介：兰文波（1990-），男，湖南岳阳人，硕士研究生，主要从事计算化学研究（E-mail：Lanwb9011@163.com）。
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联 系 人：聂长明，教授（E-mail：niecm196132@163.com）。
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收稿日期：2015-11-24
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