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Journals / Erciyes Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2020 / Cilt: 36 - Sayı: 2

Molecular Structure and Electronic Properties of Diatrizoate, Ioxaglate Contrast Compounds

Diatrizoat, Ioxaglate Kontrast Bileşiklerinin Moleküler Yapıları ve Elektronik Özellikleri

Sedat Giray KANDEMİRLİ
Fatma KANDEMİRLİ
Fatma ALDİBASHİ
Pages
204–213
Publication Date
2022-10-18
DOI
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AI Summary & Key Takeaways

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

The four important molecular orbitals (MO) for the title molecule: the second-highest and highest occupied MOs and the lowest and the second-lowest unoccupied MOs which were denoted as HOMO-1, HOMO, LUMO, and LUMO+1, respectively reflect measure of electron transition and are the critical parameters in determining molecular electrical transport properties.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The optimization of 2,4,6 tri-iodobenzene, diatrizoate and, ioxaglate contrast agent was done in order to calculate the energetic behavior and dipole moment of the title compounds in the gas phase and in solution phases.
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Key Findings & Data:The total energy for different orbital transitions, the energy gap between HOMO and LUMO, electro-negativity, chemical hardness, softness, electrophilicity index and dipole moment has been calculated with B3LYP/cep-4g, B3LYP/cep- B3LYP/31g, B3LYP/cep- B3LYP/121g and B3LYP/lanl2dz levels.
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Conclusion & Impact:The four important molecular orbitals (MO) for the title molecule: the second-highest and highest occupied MOs and the lowest and the second-lowest unoccupied MOs which were denoted as HOMO-1, HOMO, LUMO, and LUMO+1, respectively reflect measure of electron transition and are the critical parameters in determining molecular electrical transport properties.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

The optimization of 2,4,6 tri-iodobenzene, diatrizoate and, ioxaglate contrast agent was done in order to calculate the energetic behavior and dipole moment of the title compounds in the gas phase and in solution phases. The total energy for different orbital transitions, the energy gap between HOMO and LUMO, electro-negativity, chemical hardness, softness, electrophilicity index and dipole moment has been calculated with B3LYP/cep-4g, B3LYP/cep- B3LYP/31g, B3LYP/cep- B3LYP/121g and B3LYP/lanl2dz levels. The four important molecular orbitals (MO) for the title molecule: the second-highest and highest occupied MOs and the lowest and the second-lowest unoccupied MOs which were denoted as HOMO-1, HOMO, LUMO, and LUMO+1, respectively reflect measure of electron transition and are the critical parameters in determining molecular electrical transport properties.

Özet

3.5 tri-iyodobenzen, diatrizoat, ioksaglat kontrast maddesinin optimizasyonu, gaz fazında ve çözelti fazlarında bileşiklerin enerjik davranışını ve dipol momentini hesaplamak için yapılmıştır. Farklı yörünge geçişleri için toplam enerji, enerji açığıHOMO ve LUMO oritalleri arasındai eneri aralığı, kimyasal sertlik, yumuşaklık, elektrofiliklik indeksi ve dipol momenti B3LYP / cep-4g, B3LYP / cep- B3LYP / 31g,B3LYP / cep- B3LYP / 121g ve B3LYP / lanl2dz seviyeleri ile hesaplandı. Çalışılan bileşilerin HOMO ve LOMO arasındaki enerji boşluklarının değerleri triiyodobenzenhalkasına bağlı sustituentlerden etkilenmektedir. Bu değişim enerji aralığına bağlı olarak hesaplanan diğer değerlerinde değişime neden olmuştur. İkinci mertebedenbir pertürbasyon işleminden, etkileşim enerjisinin substitüsyona göre değiştiği bulunmuştur. DTZ bileşiğinin IR teorik spectrum değerlerinin deney sonuçları ilemükemmel bir uyum içinde olduğu gösterilmiştir

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Cite This Article

KANDEMİRLİ, S. G., KANDEMİRLİ, F., ALDİBASHİ, F. (2022). Molecular Structure and Electronic Properties of Diatrizoate, Ioxaglate Contrast Compounds. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 36 - Sayı: 2, 204–213. https://ajindex.com/articles/503225

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