Theoretical Structural Studies of Transition Metal Complexes of Schiff Base Ligands Containing Ferrocene and Imidazole Moieties

Okan Uçar

Araştırma Makalesi

Ferrosen ve İmidazol Çekirdeklerini İçeren Schiff Bazı Ligandlarının Geçiş Metali Komplekslerine İlişkin Teorik Yapısal Çalışmalar

Yıl 2025, Cilt: 2 Sayı: 2, 14 - 21

https://izlik.org/JA56WF67MF

Öz

Kimyasal türlerin teorik verilerinin incelenmesi deneysel çalışmalardan hem önce hem de sonra yol gösterici özellik olmasıyla önemlidir. Bu makalede, literatürde daha önceden sentezlenen iki adet geçiş metali kompleksi seçilmiştir. Seçilen bu komplekslerde yer alan ligandlar hem imidazol hem de ferrosen halkalarını içermesi bakımından dikkat çekicidir. Bu Mn (Mangan) ve Fe (Demir) komplekslerinin cif (kristallografik bilgi dosyası) dosyalarından kristal yapının bir arada tutunmasını sağlayan moleküller arası etkileşimler incelenmiş, H...H, O...H/H...O ve N...H/H...N etkileşimlerinin en fazla katkıyı verdiği görülmüştür. Yapılan DFT (Yoğunluk fonksiyonel teorisi) analizleri ile sınır orbital enerji seviyeleri, enerji aralıkları, kimyasal sertlik-yumuşaklık, elektronegatiflik ve elektrofilisite gibi kuantum parametre değerleri ortaya konulmuştur.

Anahtar Kelimeler

Geçiş metalleri , İmidazoller , Ferrosen , DFT , Hirshfeld Yüzey Analizi

Kaynakça

Abbas, S. K., Mahdi, L. S., ve Abdulameer, J. H. (2025). Synthesis and biological evaluation of new 2,4,5-trisubstituted and 1,2,4,5-tetrasubstituted imidazole derivatives as antioxidant and antimicrobial agents. Chemical Data Collections, 58, 101194. https://doi.org/10.1016/j.cdc.2025.101194
Adhikari, J., Bhattarai, A., ve Chaudhary, N. K. (2025). Synthesis, characterization, and antibacterial assessment of Homo- and binuclear transition metal complexes of surfactant-based N, N-donor Schiff base. Results in Chemistry, 16, 102421. https://doi.org/10.1016/j.rechem.2025.102421
AlAli, A., Alkanad, M., Alkanad, K., Venkatappa, A., Sirawase, N., Warad, I., ve Khanum, S. A. (2025). A comprehensive review on anti-inflammatory, antibacterial, anticancer and antifungal properties of several bivalent transition metal complexes. Bioorganic Chemistry, 160, 108422. https://doi.org/10.1016/j.bioorg.2025.108422
Alderden, R. a, Hall, M. D., ve Hambley, T. W. (2006). The Discovery and Development of Cisplatin. Journal of Chemical Education, 83(5), 728. https://doi.org/10.1021/ed083p728
Belaid, S., Landreau, A., Djebbar, S., Benali-Baitich, O., Bouet, G., ve Bouchara, J.-P. (2008). Synthesis, characterization and antifungal activity of a series of manganese(II) and copper(II) complexes with ligands derived from reduced N,N′-O-phenylenebis(salicylideneimine). Journal of Inorganic Biochemistry, 102(1), 63–69. https://doi.org/10.1016/j.jinorgbio.2007.07.001
Bera, A., Sarkar, T., Upadhyay, A., ve Hussain, A. (2025). First-row transition metal complexes of naturally occurring anticancer chelators for cancer treatment. Coordination Chemistry Reviews, 541, 216847. https://doi.org/10.1016/j.ccr.2025.216847
Bhowmik, R., Panwar, A., Bag, G., ve Roy, M. (2025). Exploring photophysical, photochemical, and photobiological dynamics of binuclear transition metal complexes. Coordination Chemistry Reviews, 537, 216689. https://doi.org/10.1016/j.ccr.2025.216689
Deshmukh, R., Dumbare, M., Disale, S., Kale, S., Asrondkar, A., Kulkarni, M., ve Gaikwad, N. (2025). Synthesis, characterization, antifungal evaluation, and in silico studies of novel imidazole-pyrazole and imidazole-isoxazole clubbed scaffolds. Journal of Molecular Structure, 1328, 141289. https://doi.org/10.1016/j.molstruc.2024.141289
Enikeeva, K. R., Litvinov, I. A., Kataeva, O. N., Lyubina, A. P., Voloshina, A. D., Musina, E. I., ve Karasik, A. A. (2025). Cytotoxicity of copper(II) complexes based on pyridyl- and quinolyl-containing dialkylphosphine oxides. Polyhedron, 279, 117617. https://doi.org/10.1016/j.poly.2025.117617
Ji, C., Dong, R., Zhang, P., Tao, R., Wang, X., Dai, Q., Liu, X., Yuan, X. A., Zhang, S., Yue, M., ve Liu, Z. (2024). Ferrocene-modified half-sandwich iridium(III) and ruthenium(II) propionylhydrazone complexes and anticancer application. Journal of Inorganic Biochemistry, 257, 1–9. https://doi.org/10.1016/j.jinorgbio.2024.112586
Kaya, S., ve Özbakır Işın, D. (2024). “Property Prediction from Structural Differences”: II. Application to the molar diamagnetic susceptibilities of amino acids. Journal of Molecular Liquids, 404, 124921. https://doi.org/10.1016/j.molliq.2024.124921
Kucuk, C., Erdem-Kucuk, M., Coteli, E., Celik, S., ve Özdemir, N. (2025). Crystal structure, spectroscopic investigation (FT-IR, NMR, and UV–Vis), DFT calculations, and in vitro antioxidant, α-glucosidase, and α-amylase inhibitor activity determination of the ethyl 1H-imidazole-1-carboxylate molecule and its new synthesized sil. Inorganic Chemistry Communications, 179, 114876. https://doi.org/10.1016/j.inoche.2025.114876
Liu, X., Feng, H., Li, Y., Ma, X., Chen, F., ve Yan, Q. (2022). Ferrocene-based hydrazone energetic transition-metal complexes as multifunctional combustion catalysts for the thermal decomposition of ammonium perchlorate. Journal of Industrial and Engineering Chemistry, 115, 193–208. https://doi.org/10.1016/j.jiec.2022.08.001
Liu, Z., Yang, Z., ve Ablise, M. (2024). Design and synthesis of novel imidazole-chalcone derivatives as microtubule protein polymerization inhibitors to treat cervical cancer and reverse cisplatin resistance. Bioorganic Chemistry, 147, 107310. https://doi.org/10.1016/j.bioorg.2024.107310
Madkour, L. H., Kaya, S., ve Obot, I. B. (2018). Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process. Journal of Molecular Liquids, 260, 351–374. https://doi.org/10.1016/j.molliq.2018.01.055
Middya, P., Ganguly, S., ve Chattopadhyay, S. (2025). An overview of the synthesis, structure, property and application of copper(II) and nickel(II) complexes of salicylaldehyde semicarbazone derivatives. Inorganica Chimica Acta, 584, 122722. https://doi.org/10.1016/j.ica.2025.122722
Ozturk, I. I., ve Uçar, O. (2022). The Hirshfeld Surface Analysis of Antimony(III) and Bismuth(III) Complexes with Dithiocarbamate Ligands. Tekirdag Namik Kemal University Institute of Natural and Applied Sciences, 1(2), 87–95. https://doi.org/10.55848/jbst.2022.12
Peroković, V. P., Kovačević, M., Paurević, M., Bušljeta, M., Car, Ž., Ribić, R., ve Barišić, L. (2025). Ferrocene derivatives of desmuramyl peptide: Synthesis, conformational properties, and interactions with NOD2 receptor. Polyhedron, 274. https://doi.org/10.1016/j.poly.2025.117516
Saifan, A. A. A., Hussein, F. A., Othman, A.-A., Al Ans, S. A. M., Tazeen, N., Alhadlaq, H. A., Alaizeri, Z. M., ve Makone, S. S. (2024). Synthesis and antibacterial evaluation of 2-phenyl-1H-benzo[d] imidazole derivatives using novel 18C6-FeMOF@Pb2O3@TiO2 nanocatalyst. Inorganic Chemistry Communications, 170, 113395. https://doi.org/10.1016/j.inoche.2024.113395
Singh, N., Khan, N. A., Taha, A., Joshi, M. C., Kumar, P., Vedeshwar, A. G.,ve Hashmi, A. A. (2025). Synthesis, spectroscopic characterization, DFT calculations, and antimicrobial studies of novel transition metal complexes of tridentate Schiff base ligand derived from o-vanillin. Journal of Molecular Structure, 1345, 141722. https://doi.org/10.1016/j.molstruc.2025.141722
Somasundaram, S., Balusamy, S. R., Perumalsamy, H., Ranjan, A., Abbas, Q., Irfan, N., Shanmugam, R., ve Park, S. (2023). Structural modifications and biomedical applications of π-extended, π-fused, and non-fused tetra-substituted imidazole derivatives. Arabian Journal of Chemistry, 16, 105030. https://doi.org/10.1016/j.arabjc.2023.105030
Tong, Y., Liu, Q., Yang, D., Zhang, C., Xiao, Y., Shi, M., Meng, M., Di, H., Gao, H., Xi, R., ve Yin, Y. (2025). Ferrocene derivatives constructed Prussian blue analogs for colorimetric detection of hydrogen peroxide and glucose. Biosensors and Bioelectronics. 287, 117714. https://doi.org/10.1016/j.bios.2025.117714
Uçar, O. (2023). Comparison of Intermolecular Interactions in Dimeric Bismuth(III) Thioamides with Hirshfeld Surface Analysis. Journal of Balkan Science and Technology, 2(3), 110–116. https://doi.org/10.55848/jbst.2023.36
Wang, Z., Lv, Z., Liu, X., Wu, Y., Chang, J., Dong, R., Li, C., Yuan, X.-A., ve Liu, Z. (2022). Anticancer application of ferrocene appended configuration-regulated half-sandwich iridium(III) pyridine complexes. Journal of Inorganic Biochemistry, 237, 112010. https://doi.org/10.1016/j.jinorgbio.2022.112010
Wazzan, N. A., Obot, I. B., ve Kaya, S. (2016). Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1,3,4-thiadiazole and its 5-alkyl derivatives. Journal of Molecular Liquids, 221, 579–602. https://doi.org/10.1016/j.molliq.2016.06.011
Zhang, N., Zhang, G., Li, J., Zhang, W., ve Gao, Z. (2018). Ionic Ferrocenyl Coordination Compounds Derived from Imidazole and 1,2,4‐Triazole Ligands and Their Catalytic Effects During Combustion. Zeitschrift Für Anorganische Und Allgemeine Chemie, 644(6), 337–345. https://doi.org/10.1002/zaac.201700429
Zhang, Z., Du, G., Gong, G., Sheng, Y., Lu, X., Cai, W., Wang, F., ve Zhao, G. (2021). A novel ferrocene-palladium metal complex: synthesis, single crystal structure, in vitro cytotoxicity study and molecular docking. Journal of Molecular Structure, 1232, 130021. https://doi.org/10.1016/j.molstruc.2021.130021