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Ru-486 ve Türevlerinin Optimize Edilmiş Durum Yoğunluğu (DOS) Analizi, UV-Görünür Bölge Spektroskopisi, NMR Spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) Haritalaması Üzerine İnceleme

Investigation of Optimized Density of States (DOS) Analysis, UV-Visible Spectroscopy, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) Mapping of Ru-486 and Its Derivatives

Mehmet Hanifi Kebiroglu(MALATYA TURGUT ÖZAL ÜNİVERSİTESİ, DARENDE BEKİR ILICAK MESLEK YÜKSEKOKULU, TIBBİ HİZMETLER VE TEKNİKLER BÖLÜMÜ)0000-0002-6764-3364
Fermin Ak(MALATYA TURGUT ÖZAL ÜNİVERSİTESİ, DARENDE BEKİR ILICAK MESLEK YÜKSEKOKULU, TIBBİ HİZMETLER VE TEKNİKLER BÖLÜMÜ)0000-0003-3238-4638
Sayfa
1279–1290
Yayın Tarihi
2025-12-03
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Yapay Zeka Hızlı Bakış & Çıkarımlar

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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Ayrıca, karakterizasyon yöntemlerinin temel teorisi üzerine bir tartışma da dahil edilmiştir.

📌 3 Maddede Bu Makale

🎯
Amaç & Hipotez:Misoprostol ile birlikte kullanıldığında, Ru-486 (Mifepriston) erken gebelik kaybının (EGK) yönetiminde son derece etkili ve invaziv olmayan bir seçenek sunarak cerrahi müdahalelere uygun bir alternatif sağlar.
📊
Temel Bulgular & Veri:Bu çalışmada, Ru-486 molekülü ve türevlerinin (CH2CH3, CH3, F) yapısal ve spektroskopik özelliklerini hesaplamak için kuantum hesaplamalı kimya yöntemleri kullanılmıştır.
💡
Sonuç & Katkı:Ayrıca, karakterizasyon yöntemlerinin temel teorisi üzerine bir tartışma da dahil edilmiştir.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Ru-486 · DOS · UV-Vis

Özet

Misoprostol ile birlikte kullanıldığında, Ru-486 (Mifepriston) erken gebelik kaybının (EGK) yönetiminde son derece etkili ve invaziv olmayan bir seçenek sunarak cerrahi müdahalelere uygun bir alternatif sağlar. Bu çalışmada, Ru-486 molekülü ve türevlerinin (CH2CH3, CH3, F) yapısal ve spektroskopik özelliklerini hesaplamak için kuantum hesaplamalı kimya yöntemleri kullanılmıştır. Molekül, B3LYP/6-31G baz seti ile Yoğunluk Fonksiyonel Teorisi (DFT/B3LYP) kullanılarak optimize edilmiştir. Durum Yoğunluğu (DOS) Analizi, UV-Görünür Bölge Spektroskopisi, NMR Spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) Haritalaması incelenmiştir. Ayrıca, karakterizasyon yöntemlerinin temel teorisi üzerine bir tartışma da dahil edilmiştir.

Abstract

When used in combination with misoprostol, RU-486 (Mifepristone) offers a highly effective and non-invasive option for managing early pregnancy loss (EPL), providing a suitable alternative to surgical interventions. In this study, quantum computational chemistry methods were employed to calculate the structural and spectroscopic properties of the Ru-486 molecule and its derivatives (CH2CH3, CH3, F). The molecule was optimized using Density Functional Theory (DFT/B3LYP) with the B3LYP/6-31G basis set. Density of States (DOS) Analysis, UV-Visible Spectroscopy, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) Mapping were investigated. Additionally, a discussion of the basic theory behind the characterization methods is included.

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Bu Makaleye Atıf Yap

Kebiroglu, M. H., Ak, F. (2025). Ru-486 ve Türevlerinin Optimize Edilmiş Durum Yoğunluğu (DOS) Analizi, UV-Görünür Bölge Spektroskopisi, NMR Spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) Haritalaması Üzerine İnceleme. Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi, Cilt: 25 Sayı: 6, 1279–1290. https://doi.org/10.35414/akufemubid.1537900

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