Bandaru Sateesh, English Niall J, MacElroy J M D
The SFI Strategic Research Cluster in Solar Energy Conversion, University College Dublin, Belfield, Dublin 4, Ireland,
J Mol Model. 2014 Jul;20(7):2328. doi: 10.1007/s00894-014-2328-z. Epub 2014 Jun 27.
Theoretical investigations have been carried out using density functional theory, with the M06L functional and SMD solvent-modeling, to study the binding interactions of geometrical cis-trans isomers of fumarate (fum(2-)), maleate (male(2-)) and 1,2-cyclopropane dicarboxylate with Cu(2+)- and Zn(2+)-based dinuclear cryptates. It was found that cis-trans isomers of these groups of compounds bind strongly to metal cryptates, and the binding ability of the cryptates is controlled by the shape of the 'incoming' isomer (cis or trans); trans isomers bind more strongly than cis. Due to the size and shape of the cis and trans isomers, the cryptates can bind selectively and, to a large extent, 'recognize' the various cis-trans isomers, suggesting the tantalising possibility of isomeric separation/purification and recognition.
已使用密度泛函理论、M06L泛函和SMD溶剂模型进行了理论研究，以研究富马酸酯（fum(2-)）、马来酸酯（male(2-)）和1,2 - 环丙烷二羧酸酯的几何顺反异构体与基于Cu(2+)和Zn(2+)的双核穴合物的结合相互作用。结果发现，这些化合物组的顺反异构体与金属穴合物强烈结合，并且穴合物的结合能力由“进入”异构体（顺式或反式）的形状控制；反式异构体比顺式异构体结合更强。由于顺式和反式异构体的大小和形状，穴合物可以选择性地结合，并且在很大程度上“识别”各种顺反异构体，这表明存在异构体分离/纯化和识别的诱人可能性。
