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Journals / Gazi University Journal of Science / 2024 / Volume: 37 Issue: 4

Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides

Zeki Kartal0000-0001-9739-0858
Zarife Sibel Şahin(SİNOP ÜNİVERSİTESİ)0000-0003-2745-7871
Pages
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Publication Date
2024-12-01
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

In particular, the vibration frequencies obtained experimentally of these compounds and the vibration frequencies theoretically calculated with B3LYP/LanL2DZ are substantially compatible with each other.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this investigation, two novel coordination compounds in crystalline form were synthesized utilizing chemical substances including 2-mercaptopyridine (2MP), 1,4-dioxane (pD), nickel(II) chloride (NiCl2), and cadmium(II) chloride (CdCl2), followed by an exploration of their structural properties through various experimental techniques.
📊
Key Findings & Data:In addition, molecular modelling studies were carried out with B3LYP/LanL2DZ level using Gaussian 03 program.
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Conclusion & Impact:In particular, the vibration frequencies obtained experimentally of these compounds and the vibration frequencies theoretically calculated with B3LYP/LanL2DZ are substantially compatible with each other.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:2-mercaptopyridine · 2-pyridinethiolate · 4-dioxane

Abstract

In this investigation, two novel coordination compounds in crystalline form were synthesized utilizing chemical substances including 2-mercaptopyridine (2MP), 1,4-dioxane (pD), nickel(II) chloride (NiCl2), and cadmium(II) chloride (CdCl2), followed by an exploration of their structural properties through various experimental techniques. In addition, molecular modelling studies were carried out with B3LYP/LanL2DZ level using Gaussian 03 program. HOMO and LUMO orbitals, NBO studies were obtained by computation. The results from both experimental and optimized structural data were consistent. In particular, the vibration frequencies obtained experimentally of these compounds and the vibration frequencies theoretically calculated with B3LYP/LanL2DZ are substantially compatible with each other.

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Cite This Article

Kartal, Z., Şahin, Z. S. (2024). Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides. Gazi University Journal of Science, Volume: 37 Issue: 4. https://doi.org/10.35378/gujs.1359705

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