摘要
本研究采用密度泛函理论方法M06-2X,以6-311++G(d,p)为基组,对香豆素和7-氟-香豆素分子与甲醇(CH3OH)形成的复合物进行了研究。结果表明,香豆素和7-氟-香豆素上有不同的氢键结合位点,吸电子的氟取代基的存在,对复合物的构型和稳定性均造成影响。应用分子中的原子(AIM)理论证明了复合物中氢键的存在。构型和振动频率分析的结果显示,CH3OH形成氢键后,O-H键的键长伸长,伸缩振动频率红移。应用自然键轨道(NBO)理论对红移氢键的形成进行了解释。
The complexes of coumarin and 7-fluoro-coumarin with CH3OH were studied by the density functional theory. The calculations were performed at M06-2X/6-311++G(d,p) level. The results indicated that different binding sites existed in coumarin and 7-fluoro-coumarin. The optimized geometries and the binding energies of the complexes were influenced by the fluorine substituent. The AIM theory was applied to prove the existence of the hydrogen bonds. The analysis of the geometries and vibrational frequencies indicated that O-H bond of CH3OH elongates and its stretching vibrational frequency decreased. The NBO analysis was used to help explain the formation of the red-shifted hydrogen bonds.
作者
张晓旭
田晓慧
王诺
孔德慧
张丽娟
ZHANG Xiaoxu;WANG Nuo;TIAN Xiaohui;KONG Dehui;ZHANG Lijuan(Department of Chemical Engineering and Safety, Binzhou University, Binzhou 256603, China)
出处
《化工技术与开发》
CAS
2019年第9期8-10,31,共4页
Technology & Development of Chemical Industry
基金
山东省级大学生创新创业训练计划项目(201910449001)
国家级大学生创新创业训练计划项目(201610449038)
滨州学院科研基金项目(2014Y18)
关键词
香豆素
甲醇
密度泛函理论
氢键
coumarin
CH3OH
density functional theory
hydrogen bond