第35卷 2015年
第2期 6月
核科学与工程
Nuclear Science and Engineering
Vol.35No.2
Jun.2015
铀酰-Salophen与环已烯酮的作用模式
聂长明，李小龙，肖云霞，罗娟，张方帅
（南华大学，湖南衡阳421001)
摘要：为研究铀酰-Salophen的一些特殊分子识别与催化性能，在真空和氯仿溶液中，采用密度泛函理论(DFT)中的B3LYP/6-311G··方法，对五种铀酰-Salophen的分子结构进行优化。真空条件下计算它们
光谱、热力学性质、电子结构及配位后分子的分子轨道进行讨论分析。结果表明环已烯酮的氧原子与轴酰-Salophen的铀原子发生配位后改变铀酰-Salophen和环已烯酮的电荷分布，削弱了环己烯酮中C=C 与C=O之间的共轭作用，使得整个配合物分子的稳定性加强。
关键调：密度泛函理论；轴酰-Salophen配合物；分子结构；红外光谱；热力学性质
中图分类号：0561.1;0641.121
文章标志码：A
文章编号：0258-0918(2015)02-0351-07
TheModeofUranyl-SalophenCoordinatingwithCyclohexenone NIE Chang-ming, LI Xiao-long, XIAO Yun-xia, LUO Juan, ZHANG Fang-shuai
(University of South China, Hengyang of Hunan Prov. 421001, China)
Abstract: To study the special molecular recognition and catalytic performance of Uranyl-Salophen complexes, an optimal calculation on the molecular structure of five Uranyl-Salophen complexes in vacuum and in chloroform solution was studied, using density functional theory (DFT) methods at B3LYP/6-311G*level.In vacuum, we calculated theirvibrationfrequenciesandsimulatedthefiveUranyl-Salophen coordinating with cyclohexenone. Then their geometries, IR spectrum, thermodynamic properties，and electronic structures were discussed.Themolecular orbit of the complexes which Uranyl-Salophen coordinating with cyclohexenone were also taken into consideration.The results showed that the uranium atom of Uranyl-Salophen coordinated with the oxygen atom of cyclohexenone changed both their electronic structures in Uranyl-Salophen and cyclohexenone, reduced the conjugation effects of C=C and C=O-in cyclohexenone and the Uranyl complexes are more stable
收稿日期：2014-05-13；修图日期：2015-03-04
基金项目：国家自然科学基金资助项目（11275090），湖南省自然科学基金项目（12J9006）；翻南省工业支撑计划项目（2012GK3131)；潮南省教育厅重点资助项目（12A9116）
作者简介：聂长明（1961一），男，湖南衡阳人，南华大学化学化工学院教授，现从事有机化学方向研究
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