Gassoumi B, Mohamed F E Ben, Khedmi N, Karayel A, Echabaane M, Ghalla H, Özkınalı S, Ben Chaabane R
Laboratory of Advanced Materials and Interfaces (LIMA), Faculty of Science of Monastir, Avenue of Environnment, University of Monastir, 5000, Monastir, Tunisia.
Institute of Light and Matter, UMR5306 University of Lyon1-CNRS, University of Lyon, 69622, Villeurbanne Cedex, France.
J Mol Model. 2021 Jan 6;27(1):16. doi: 10.1007/s00894-020-04622-y.
Herein, we have investigated the key functions of the calix[4]arene, abbreviated as CX [1], and designed its several derivatives by substitution of the functional groups. Molecular geometry provides an intuitive understanding of the effect of functional groups on various physical properties. The addition of the N-β-ketoimine (n = 1-4) ligands has a direct effect on the stretching vibration of the H-bonding interaction. The results showed that all molecules possess absorption bands at 190 nm and in the range between 200 and 300 nm assigned to π-π* and n-π* transitions. HOMO-LUMO energy gap of the CX[4]-N-β-ketoimine, one with chemical hardness of 1.62 eV, has been found to be 3.24 eV calculated at B3LYP/6-31 + G(d) level of theory. This finding explains the good kinetic stability of this compound. The large values of electrophilicity make the current molecules as a good electrophilic species. The atom in molecule (AIM) and the reduced density gradient (RDG) analyses showed the type and the strength of the interactions taking place between Cu and the β-ketoimine ligands.
在此，我们研究了杯[4]芳烃（简称为CX [1]）的关键功能，并通过官能团取代设计了其几种衍生物。分子几何结构为理解官能团对各种物理性质的影响提供了直观的认识。N-β-酮亚胺（n = 1-4）配体的加入对氢键相互作用的伸缩振动有直接影响。结果表明，所有分子在190 nm以及200至300 nm范围内均有吸收带，分别归属于π-π和n-π跃迁。在B3LYP/6-31 + G(d)理论水平下计算得出，CX[4]-N-β-酮亚胺的HOMO-LUMO能隙为3.24 eV，化学硬度为1.62 eV。这一发现解释了该化合物良好的动力学稳定性。亲电性的较大值使当前分子成为良好的亲电物种。分子中的原子（AIM）分析和密度降低梯度（RDG）分析表明了铜与β-酮亚胺配体之间相互作用的类型和强度。
