Molecular and supramolecular recognition patterns in ternary copper(II) or zinc(II) complexes with selected rigid-planar chelators and a synthetic adenine-nucleoside
作者:Noelia Ruiz-González、M. Eugenia García-Rubiño、Alicia Domínguez-Martín、Duane Choquesillo-Lazarte、Antonio Franconetti、Antonio Frontera、Alfonso Castiñeiras、Josefa M. González-Pérez、Juan Niclós-Gutiérrez
DOI:10.1016/j.jinorgbio.2019.110920
日期:2020.2
trans-[Zn(pdc)(9heade)(H2O)2] (2), share the same molecular recognition pattern consisting in the cooperation of the metal-N7(9heade) bond and an interligand (9heade)N6-H···O(pdc) interaction, regardless of the nature of the metal, the coordination environment and the water content. At a supramolecular level, these compounds exhibit pairs of complex molecules linked by H-bonds and interesting anion-π/π-π/π-anion
具有Cu(II)或Zn(II),2,6-吡啶二羧酸盐(pdc)或甘氨酰甘氨酸盐(GG)和合成核苷9-(2-羟乙基)腺嘌呤(9heade)的四种三元金属配合物通过单晶X射线衍射和其他物理方法合成和研究。固态结构中发现的相关超分子组装已使用密度泛函理论(DFT)计算进行了进一步研究。另外,已经使用非共价相互作用图计算工具计算并表征了非共价相互作用的能量特征以及协同效应。反-[Cu(pdc)(9heade)(H2O)2]·3H2O(1a)和[Cu(pdc)(9heade)(H2O)]·H2O(1b),反-[Zn(pdc)(9heade) (H2O)2](2),共享相同的分子识别模式,包括金属-N7(9heade)键和配体(9heade)N6-H··O(pdc)相互作用的协作,无论金属的性质,配位环境和含水量。在超分子水平上,这些化合物表现出通过H键和有趣的阴离子-π/π-π/π-阴离子组装体(在