The crystal arrangement of molecules is necessary to determine what kind of supramolecular structures (2- or 3-dimensional framework) are formed as a result of intermolecular interactions, furthermore, it depends on the physicochemical properties of the crystal, for example, melting temperature, solubility, stability, activity and etchttps://akj.az However, such qualitative analysis can be replaced by quantitative analyzes based on quantum-chemical approaches. One of them is based on the calculation of a surface with the same electron charge density, called the Hirshfeld surface. In our case, the main contribution of intermolecular interactions of mixed-ligand metal complex [Cu(PHBA)2(MEA)2] by Hirshfeld surface analysis and quantum chemical DFT calculations has shown that that they correspond to strong H‧‧‧O/O‧‧‧H bonds. Using DFT calculations, it was calculated that an odd electron MO (doublet state) arises when a complex is formed due to an odd d (d9) orbital in the Cu2+ ion of the compound [Cu(PHBA)2(MEA)2]. By the molecular docking studies the investigated complex compound [Cu(PHBA)2](MEA)2] recorded stronger binding energies than auxins taken as a control. The compound [Cu(PHBA)2](MEA)2], which showed the strongest performance, had a result 6% higher than the highest performing natural auxin. Quant-chemical calculation results are tested by agrochemical investigations on the mungbean plant.
doi.org/10.32737/0005-2531-2024-4-67-75
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