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Journals / Celal Bayar Üniversitesi Fen Bilimleri Dergisi / 2026 / Cilt: 22 Sayı: 3

Electronic Properties and Crystal Packing Interactions in Bismuth(III) Iodide Thioamide Complexes: A Combined DFT and Hirshfeld Surface Study

Okan Uçar(YOZGAT BOZOK UNIVERSITY)0000-0001-5921-3324
İbrahim İsmet Öztürk(TEKIRDAG NAMIK KEMAL UNIVERSITY)0000-0003-3164-0038
Pages
475–486
Publication Date
2026-09-30
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AI Summary & Key Takeaways

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

Furthermore, according to the data obtained from Hirshfeld surface analysis, hydrogen bonding interactions were found to contribute most significantly to the formation of the crystal structures.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:A series of experimentally characterized complexes were selected from the literature to determine the electronic properties, energy levels, and to investigate the formation of the crystal lattice of bismuth(III) halide complexes.
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Key Findings & Data:Comparison of the HOMO energy levels revealed that complex 1 possesses a higher electron-donating potential.
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Conclusion & Impact:Furthermore, according to the data obtained from Hirshfeld surface analysis, hydrogen bonding interactions were found to contribute most significantly to the formation of the crystal structures.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Bismuth(III) Iodide · Thioamide · DFT

Abstract

A series of experimentally characterized complexes were selected from the literature to determine the electronic properties, energy levels, and to investigate the formation of the crystal lattice of bismuth(III) halide complexes. In this study, emphasis was placed on the parameters of E HOMO (Highest Occupied Molecular Orbital energy), E LUMO (Lowest Unoccupied Molecular Orbital energy), energy gap (∆E), chemical hardness (η), absolute electronegativity (χ), and electrophilicity (ω) for monomeric, dimeric, and polymeric bismuth(III) halide complexes. Comparison of the HOMO energy levels revealed that complex 1 possesses a higher electron-donating potential. The LUMO energy levels indicated that the monomeric unit of the polymeric structure (complex 3) is more prone to electron acceptance. Furthermore, according to the data obtained from Hirshfeld surface analysis, hydrogen bonding interactions were found to contribute most significantly to the formation of the crystal structures.

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Cite This Article

Uçar, O., Öztürk, İ. İ. (2026). Electronic Properties and Crystal Packing Interactions in Bismuth(III) Iodide Thioamide Complexes: A Combined DFT and Hirshfeld Surface Study. Celal Bayar Üniversitesi Fen Bilimleri Dergisi, Cilt: 22 Sayı: 3, 475–486. https://doi.org/10.18466/cbayarfbe.1924290

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