Journal
COMPUTATIONAL SCIENCE AND ITS APPLICATIONS, ICCSA 2022, PT II
Volume 13376, Issue -, Pages 314-332Publisher
SPRINGER INTERNATIONAL PUBLISHING AG
DOI: 10.1007/978-3-031-10450-3_27
Keywords
SDPH and VDPH complexes; First-row transition metals; GFN2-xTB
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This study investigates the potential and stability of Schiff's base complexes using computational methods. The results demonstrate that complexes with VDPH ligands, NH3 ligands, and M+3 metal ions tend to be more stable under specific conditions.
The capability of the Schiff's base complex from the hydrazine group, which has azomethine (-NHN=CH-) as the main group, has been studied for its potential in the medical field, such as anticancer, antioxidant, and antibacterial. The synthesis method and its reaction condition for coordinating the first-row transition complex compound with base Schiff's ligands SDPH (Salicylaldehyde-2,4-Dinitrophenylhydrazine) and VDPH (Vanillin-Dinitrophenylhydrazine) were still challenging to be applied as not all reaction conditions can succeed in the synthesis experiment. To determine the potential of first-row transition metal ions coordinating with SDPH and VDPH ligands, this research studies computationally the Extended Tight Binding Quantum Chemical method, called GFN2-xTB. Variations of the octahedral complex molecular formula used in computational calculations are [M(L)(2)XaYb] and [M(L)(2)XaYb](+) with M = (Cr, Mn, Fe, Co, Ni); L = SDPH and VDPH; X = NH3 (a = 0 or 1); and Y = H2O (b = 1 or 2). In addition, these complex compounds, which have metal ions with electron configuration d(4)-d(7), were studied for their stability under high and low spin conditions. The data indicate the presence of stable complexes with more negative Delta G values were generally found in: (i) complexes with VDPH ligands, (ii) complexes containing the NH3 ligand, (iii) complexes with metal ions M+3, (iv) complexes having low spin magnetic properties. These results were also supported by the characteristics of global reactive descriptors, including a global electrophilicity index, electronegativity, chemical potential, chemical hardness, and chemical softness. It also included studies related to the HOMO-LUMO electronic energy to determine the reactivity and stability of the studied complex compounds.
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