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Journals / Journal of the Turkish Chemical Society Section A: Chemistry / 2026 / Volume: 7 Issue: 1

Density Functional Theory (DFT) approach for kinetic and thermodynamic study of reaction mechanism of copper (II) complex from 2-hydrazinyl-4,5-dihydro-1h-imidazole and anthracene-9-carbaldehyde

Shola Elıjah0000-0002-7750-8174
Pages
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Publication Date
2020-02-15
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⚡ TL;DR(Too Long; Didn't Read)

The kinetics study shows that the reaction mechanism for the formation of copper (II) complex follows pseudo-first order and second order reaction with high correlation while the thermodynamic study indicates that the overall reaction is non-spontaneous and endothermic.

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Objective & Hypothesis:Abstract: A computational approach was employed to study the reaction mechanism for the copper (II) complex from 2-hydrazinyl-4,5-dihydro-1H-imidazole and anthracene-9-carbaldehyde at DFT (B3LYP) theory level.
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Key Findings & Data:The bimolecular step appeared to be rate determining step with highest energy barrier (2925.75kJ/mol) at the third transition state (TS3).
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Conclusion & Impact:The kinetics study shows that the reaction mechanism for the formation of copper (II) complex follows pseudo-first order and second order reaction with high correlation while the thermodynamic study indicates that the overall reaction is non-spontaneous and endothermic.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Keywords: Bimolecular · Copper (II) complex · kinetic

Abstract

Abstract: A computational approach was employed to study the reaction mechanism for the copper (II) complex from 2-hydrazinyl-4,5-dihydro-1H-imidazole and anthracene-9-carbaldehyde at DFT (B3LYP) theory level. The reaction mechanism was proposed and found to have five elementary steps which involve intermediate elementary step and three transition state. The reaction mechanisms are observed to have bimolecular and unimolecular steps which give rise to two-step reaction pathway. The bimolecular step appeared to be rate determining step with highest energy barrier (2925.75kJ/mol) at the third transition state (TS3). The geometrical variations in bond length of the intermediate and the transition states during the course of the reaction was also studies which signified that transformation has occurred from the initial state to final state of product formation. The rate equation and general rate law for the reaction pathways were also established. The kinetics study shows that the reaction mechanism for the formation of copper (II) complex follows pseudo-first order and second order reaction with high correlation while the thermodynamic study indicates that the overall reaction is non-spontaneous and endothermic.

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Cite This Article

Elıjah, S. (2020). Density Functional Theory (DFT) approach for kinetic and thermodynamic study of reaction mechanism of copper (II) complex from 2-hydrazinyl-4,5-dihydro-1h-imidazole and anthracene-9-carbaldehyde. Journal of the Turkish Chemical Society Section A: Chemistry, Volume: 7 Issue: 1. https://doi.org/10.18596/jotcsa.527827

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References (10)

  1. Kostova I, Saso L. Advances in research of Schiff-base metal complexes as potent antioxidants. Curr Med Chem. 2013; 20(36): 4609–32.
  2. Sztanke K, Maziarka A, Osinka A, Sztanke M. An insight into synthetic Schiff bases revealing antiproliferative activities in vitro. Bioorg Med Chem. 2013; 21(13): 3648–66.
  3. Maheswari PU, Roy S, den Dulk H, Barends S, van Wezel G, Kozlevcar B, et al. The square-planar cytotoxic [CuII (pyrimol) Cl] complex acts as an efficient DNA cleaver without reductant. J Am Chem Soc. 2006; 128(3): 710–11.
  4. Qiao X, Ma Z-Y, Xie C-Z, Xue F, Zhang Y-W, Xu J-Y, et al. Study on potential antitumor mechanism of a novel Schiff Base copper(II) complex: synthesis, crystal structure, DNA binding, cytotoxicity and apoptosis induction activity. J Inorg Biochem. 2011; 105(5): 728–37.
  5. Qin Q-P, Liu Y-C, Wang H-L, Qin J-L, Cheng F-J, Tang S-F, et al. Synthesis and antitumor mechanisms of a copper(II) complex of anthracene-9-imidazoline hydrazone (9-AIH). Metallomics. 2015; 7(7): 1124–36.
  6. Ambundo EA, Deydier M-V, Ochrymowycz L, Rorabacher D. Kinetics and mechanism of copper(II) complex formation with tripodal aminopolythiaether and aminopolypyridyl ligands in aqueous solution. Inorg Chem. 2000; 39(6): 1171–79.
  7. Jasiński R, Jasińska E, Dresler E. A DFT computational study of the molecular mechanism of [3+ 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides. J Mol Model. 2017; 23(1): 13.
  8. Siaka A, Adamu U, Sulaiman I, Hamza A, others. Density functional theory (B3LYP/6-311+ G**) study of some semicarbazones formation mechanism. Orient J Chem. 2015; 31(4): 1985–97.
  9. Siakaa A, Uzairub A, Idrisb S, Abbaa H. DFT (B3LYP) computational study on the mechanisms of formation of some semicarbazones. Chem J Mold Gen. 2016; 11(1): 74–85.
  10. Adeniji SE, Uba S, Uzairu A. A Novel QSAR Model for the Evaluation and Prediction of (E)-N’-Benzylideneisonicotinohydrazide Derivatives as the Potent Anti-mycobacterium Tuberculosis Antibodies Using Genetic Function Approach. Phys Chem Res. 2018; 6(3): 479–92.