酸性媒介黄GG插层水滑石的理论研究  

Theoretical study of the structure of acid mordant yellow 10(MY10) intercalated into layered double hydroxides(LDHs)

作　　者：任志海[1] 刘亚辉[1] 蒲敏[1] 

机构地区：[1]北京化工大学化工资源有效利用国家重点实验室,北京100029

出　　处：《计算机与应用化学》2010年第4期561-564,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(20773009;20531010);国家重点基础研究发展计划资助(2009CB939802)

摘　　要：基于密度泛函理论研究了偶氮染料酸性媒介黄GG插层水滑石(MY10-LDHs)的超分子结构,在B3LYP/6-31G(d,p)的计算水平上分别优化得到顺式和反式酸性媒介黄GG分子和镁铝铝水滑石层板最小结构单元的平衡态构型,并将前者结果与B3PW91/6-31G(d,p)的计算值进行比较,2种方法得到的结构相接近且反式MY10较稳定。通过计算MY10阴离子和层板的前线轨道表明MY10阴离子中的羧基和磺酸根易于与层板的直立羟基相结合形成插层结构。最后优化得到了2种MY10-LDHs主-客体插层结构。结果表明,主体MY10阴离子与客体LDHs层板间存在氢键作用,MY10阴离子以倾斜的方式与水滑石层板相结合,与实验结果相一致。The supramolecular structure of acid mordant yellow 10（MY10） intercalated into layered double hydroxides（LDHs） was studied by using Density Functional Theory（DFT）.The stable conformations of cis-MY10,trans-MY10 and MgAl/LDHs-lamella were obtained at the level of B3LYP/6-31G（d,p）,respectively.The geometries for MY10 optimized at the level of B3 PW91/6-31G（d,p） were also calculated for comparison,which shows that the results calculated by the two different methods are close to each other and the trans-MY10 are more stable.The caculated frontier orbitals of MY10 anion and lamella of LDHs indicate that the carboxyl and sulfonate of MY10 anion can interact with the vertical hydroxyl of lamella to form host-guest intercalated structure.So two kinds of host-guest intercalated conformations of MY10-LDHs were constructed and optimized.The results show that the hydrogen bond exists between the MY10 anion and lamella,and the MY10 anion are declining to and thus conbined with the lamella of LDHs,which is consistent with the experimental results.

关 键 词：酸性媒介黄GG 水滑石 前线分子轨道 密度泛函理论 

分 类 号：O641[理学—物理化学] TQ015.9[理学—化学]