Kontrast Ajan Iopromidinin Elektronik Yapısı Üzerine Teorik B3LYP Çalışması

Year 2020, Volume: 36 Issue: 3, 443 - 455, 31.12.2020

Sedat Kandemirli İzzettin Yılmazer Fatma Kandemirli Murat Saraçoğlu

Abstract

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.

Keywords

Iopromide, DFT, B3LYP

Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide

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.

Keywords

Iopromide, DFT, B3LYP

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