Nassar Doaa A, Ali Omyma A M, Shehata Mohamed R, Sayed Abeer S S
Chemistry Department, Faculty of Women for Arts, Science and Education, Ain Shams University, Cairo, Egypt.
Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt.
Heliyon. 2023 Jun 2;9(6):e16973. doi: 10.1016/j.heliyon.2023.e16973. eCollection 2023 Jun.
Four new complexes prepared from 5-Methyl-2-carboxaldehyde-thiophene and 2,6-pyridinediamine with cobalt, nickel, copper and cadmium ions have been synthesized because of the significance of these complexes in pharmacological research and catalytic reduction. The prepared compounds were characterized using elemental analysis, mass, UV-visible, NMR and FTIR spectroscopy, as well as molar conductance, magnetic susceptibility measurements, fluorescence properties and TGA analysis. The stoichiometry mode was confirmed as 1:1 (metal: ligand) for Co, Ni and Cu complexes and 1:2 (metal: ligand) for Cd complex according to the results of the elemental and spectral studies. Furthermore, the thermal stability and luminescence properties of complexes have been studied. Thermal studies confirmed the presence of water molecules. The thermodynamic properties of the complexes were measured via the Coats-Redfern procedure. The geometric structures of the complexes were found to be octahedral around the metal ions. The optical energy gaps (Eopt) vary between 2.92 and 3.71 eV indicating that these compounds can be used as selective absorbing solar energy in photovoltaic applications. In the presence of NaBH, the greatest reduction efficiency for the conversion of 2-NP to 2-AP was discovered to be 73-91% within 15-25 min. In vitro, high antifungal and antibacterial activity was shown by complexes than the ligand alone. The Cd(II) complex was shown to have greater activity than all of the examined microorganisms when compared to the reference drug in addition it had 4.94 μg/ml minimal inhibitory concentration against "", "B. subtilis", and "". The bond angles, bond lengths, and quantum chemical factors of the ligand and complexes were shown in the molecular modeling using the DFT approach. The studied compounds' binding modes were confirmed using the Gaussian 09 program.
由于5-甲基-2-噻吩甲醛与2,6-吡啶二胺与钴、镍、铜和镉离子形成的四种新配合物在药理研究和催化还原方面具有重要意义，因此合成了这些配合物。使用元素分析、质谱、紫外可见光谱、核磁共振和傅里叶变换红外光谱对制备的化合物进行了表征，还进行了摩尔电导率、磁化率测量、荧光性质和热重分析。根据元素和光谱研究结果，确定钴、镍和铜配合物的化学计量模式为1:1（金属：配体），镉配合物为1:2（金属：配体）。此外，还研究了配合物的热稳定性和发光性质。热研究证实了水分子的存在。通过Coats-Redfern程序测量了配合物的热力学性质。发现配合物围绕金属离子的几何结构为八面体。光学能隙（Eopt）在2.92至3.71 eV之间变化，表明这些化合物可用于光伏应用中选择性吸收太阳能。在硼氢化钠存在下，发现2-硝基苯酚转化为2-氨基苯酚的最大还原效率在15至25分钟内为73-91%。在体外，配合物显示出比单独配体更高的抗真菌和抗菌活性。与参考药物相比，镉（II）配合物对所有检测的微生物均显示出更高的活性，此外，它对“”、“枯草芽孢杆菌”和“”的最小抑菌浓度为4.94μg/ml。使用密度泛函理论（DFT）方法在分子建模中显示了配体和配合物的键角、键长和量子化学因素。使用高斯09程序确认了所研究化合物的结合模式。
