壳聚糖结合ReO的初步理论研究  

A preliminary theoretical study on chitosan and its combination with ReO

作　　者：陈文[1] 杨玉青[1] 宋宏涛[1] 魏洪源[1] 罗顺忠[1] 

机构地区：[1]中国工程物理研究院核物理与化学研究所

出　　处：《计算机与应用化学》2012年第12期1463-1466,共4页Computers and Applied Chemistry

基　　金：中国工程物理研究院核物理与化学研究所科技创新基金(2011QP03);国防基础科研计划项目(B1520110007)

摘　　要：借助于密度泛函理论的B3LYYP方法,对壳聚糖及壳聚糖结合ReO的配合物((CTS)_2-ReO,(CTS)_4-ReO)进行结合结构优化、Mulliken电荷、前沿轨道、相关能量的计算。结果表明:壳聚糖结合ReO的配合物前后,壳聚糖六元环结构基本不变,N(8)-C(4)和O(10)-C(3)键的键长有所增长;由壳聚糖结合ReO的配合物((CTS)_2-ReO,(CTS)_4-ReO)的结合能及结合后配合物的前沿轨道能量差可推断配合物(CTS)_2-ReO和配合物(CTS)_4-ReO均可以形成,而形成配合物(CTS)4-ReO的可能性更大;配合物(CTS)2-ReO和配合物(CTS)_4-ReO形成时,壳聚糖环上的电荷发生了重新分布,电子由壳聚糖1位的羟甲基上向氨基的氮原子和Re原子移动。The molecular structure of Chitosan and its combination with ReO are studied using the DFT（density functional theory） with B3LYP method. Their optimum geometry structures, FMO （foreside molecular orbital） and combination energy are calculated and analyzed. It shows that chitosan keeps similar geometry after its combination with ReO, the N（8）-C（4） and O（10）-C（3） bond length of chitosan -ReO complex are longer than that of chitosan. It also shows that the combination energy of （CTS）4-ReO is remarkably higher than that of （CTS）2-ReO. And stability of the former complex is much higher than that of the latter one. These imply that ReO are more likely to combine with CTS to form complex （CTS）4-ReO. It still shows that during combination of ReO with chitosan, electron shifts from -CH3OH of chitosan＇s C-1 position to nitrogen atom and Re atom.

关 键 词：密度泛函 壳聚糖 REO 

分 类 号：O636.1[理学—高分子化学]