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Journals / Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi / 2020 / Cilt: 36 - Sayı: 3

Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide

Kontrast Ajan Iopromidinin Elektronik Yapısı Üzerine Teorik B3LYP Çalışması

Sedat KANDEMİRLİ
İzzettin YILMAZER
Fatma KANDEMİRLİ
Murat SARAÇOĞLU
Pages
443–455
Publication Date
2020-12-31
DOI
—
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AI Summary & Key Takeaways

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

Time dependent density functional theory (TD-DFT) has also been used to calculate the optical absorption spectrum of iopromide in gas phase and in different solvents.

📌 3 Key Takeaways

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Objective & Hypothesis:The molecular structure of iopromide was determined by DFT calculations at B3LYP/CEP-121G and PBE/TZP levels.
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Key Findings & Data:Electronic, structural, and thermodynamic properties, magnetic moment, static and dynamic polarizability (α and Δα) and hyperpolarizability (β, γ) of iopromide compound were determined by using B3LYP method with the CEP-4G, CEP-31G, CEP-121G, DGDZVP and LANL2DZ basis sets in gas phase and different solvents such as chloroform, acetic acid, ethanol, DMF, DMSO, water with the assistance of Gaussian 09 software.
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Conclusion & Impact:Time dependent density functional theory (TD-DFT) has also been used to calculate the optical absorption spectrum of iopromide in gas phase and in different solvents.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Iopromide · DFT · B3LYP

Abstract

The molecular structure of iopromide was determined by DFT calculations at B3LYP/CEP-121G and PBE/TZP levels. Electronic, structural, and thermodynamic properties, magnetic moment, static and dynamic polarizability (α and Δα) and hyperpolarizability (β, γ) of iopromide compound were determined by using B3LYP method with the CEP-4G, CEP-31G, CEP-121G, DGDZVP and LANL2DZ basis sets in gas phase and different solvents such as chloroform, acetic acid, ethanol, DMF, DMSO, water with the assistance of Gaussian 09 software. The effect of solvent on parameters has been studied. Time dependent density functional theory (TD-DFT) has also been used to calculate the optical absorption spectrum of iopromide in gas phase and in different solvents.

Özet

İyopromidinin moleküler yapısı, B3LYP/CEP-121G ve PBE/TZP seviyelerinde DFT hesaplamaları ile belirlenmiştir. İyoprimidinin bileşiğinin gaz fazı ve farklı çözücülerde örnek olarak, kloroform, asetik asit, etanol, DMF, DMSO, su, elektronik, yapısal ve termodinamik özellikleri, manyetik momenti, statik ve dinamik polarizasyonu (α ve Δα) ve hiperpolarizasyon kabiliyeti (β, γ), B3LYP yönteminin CEP-4G, CEP-31G, CEP-121G, DGDZVP ve LANL2DZ baz setleri kullanılarak Gaussian 09 yazılımı yardımıyla belirlenmiştir. Zamana bağlı yoğunluk fonksiyonel teorisi (TD-DFT) ile gaz fazında ve farklı çözücülerdeki iyopromidinin optik absorpsiyon spektrumunu hesaplamak için de kullanılmıştır.

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Cite This Article

KANDEMİRLİ, S., YILMAZER, İ., KANDEMİRLİ, F., SARAÇOĞLU, M. (2020). Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi, Cilt: 36 - Sayı: 3, 443–455. https://ajindex.com/articles/252994

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