Rezaie Forough, Noorizadeh Siamak
Chemistry Department, Faculty of Sciences, Shahid Chamran University of Ahvaz, Ahvaz, Iran.
Sci Rep. 2023 Sep 14;13(1):15260. doi: 10.1038/s41598-023-41979-5.
The stability of three supramolecular naostructures, which are formed through the aggregation of identical belts of [12] arene containing p-nitrophenyllithium, 1,4-dilithiatedbenzene and 1,4-dinitrobenzene units, is investigated by density functional theory. The electrostatic potential calculations indicate the ability of these belts in forming bifurcated lithium bonds (BLBs) between the Li atoms of one belt and the oxygen atoms of the NO groups in the other belt, which is also confirmed by deformation density maps and quantum theory of atoms in molecules (QTAIM) analysis. Topological analysis and natural bond analysis (NBO) imply to ionic character for these BLBs with binding energies up to approximately - 60 kcal mol. The many-body interaction energy analysis shows the strong cooperativity belongs to the configuration with the highest symmetry (C) containing p-nitrophenyllithium fragments as the building unit. Therefore, it seems that this configuration could be a good candidate for designing a BLB-based supramolecular nanotube with infinite size in this study.
通过密度泛函理论研究了三种超分子纳米结构的稳定性，这些结构是由含对硝基苯基锂、1,4 - 二锂化苯和1,4 - 二硝基苯单元的[12]芳烃的相同条带聚集形成的。静电势计算表明这些条带能够在一条带的锂原子与另一条带的硝基的氧原子之间形成分叉锂键（BLB），变形密度图和分子中原子的量子理论（QTAIM）分析也证实了这一点。拓扑分析和自然键分析（NBO）表明这些BLB具有离子特征，结合能高达约 - 60 kcal/mol。多体相互作用能分析表明，以对硝基苯基锂片段为构建单元的具有最高对称性（C）的构型具有很强的协同性。因此，在本研究中，这种构型似乎是设计具有无限尺寸的基于BLB的超分子纳米管的良好候选者。
