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Journals / Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2026 / Cilt: 12 Sayı: 2

A DFT Study on the Radical Structures and HOMO-LUMO Analysis of Azathioprine

Azatioprin Molekülünün Muhtemel Radikallerinin Yapısının Hesaplamalı Yöntemlerle İncelenmesi ve Homo-Lumo Analizi

Ebru Karakaş Sarıkaya(AHMET KELEŞOĞLU FACULTY OF EDUCATION)
Ömer Dereli(AHMET KELEŞOĞLU FACULTY OF EDUCATION)
Pages
1165–1173
Publication Date
2019-08-31
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AI Summary & Key Takeaways

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

M or e o v e r , from t he r e s u l t s o f t he DF T c a l c u l a ti on s , w e ob t a i n e d a s f o ll o ws : t he t o t a l e n e r g y, t he t o t a l d i p o l e m o m e n t of t h e m o l e c u l e ( µ ) , a b s o l u t e h a r d n e s s (η ) , a b s o l u t e e l e c t ron n e g at i v i t y ( χ ) a nd r e a c ti v it y i nd e x ( ω ).

📌 3 Key Takeaways

🎯
Objective & Hypothesis:A za t h i op r i n e (I m u r a n) i s u s e d for t o t r e a t of nu m e r ous d e b i l it a ti n g s k i n d i s ea s e s .
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Key Findings & Data:F ur t h e r m ore HOM O a nd L UM O a n al y s i s h a v e b e e n c a rr i e d out by d e n s i t y fun c t i o n a l t h e ory ( D F T/ B 3 L YP ) me t hod w it h 6-31 1 ++ G ( d , p) a s b a s i s s e t .
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Conclusion & Impact:M or e o v e r , from t he r e s u l t s o f t he DF T c a l c u l a ti on s , w e ob t a i n e d a s f o ll o ws : t he t o t a l e n e r g y, t he t o t a l d i p o l e m o m e n t of t h e m o l e c u l e ( µ ) , a b s o l u t e h a r d n e s s (η ) , a b s o l u t e e l e c t ron n e g at i v i t y ( χ ) a nd r e a c ti v it y i nd e x ( ω ).
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Azathioprine · DFT · HOMO-LUMO analysis

Abstract

A za t h i op r i n e (I m u r a n) i s u s e d for t o t r e a t of nu m e r ous d e b i l it a ti n g s k i n d i s ea s e s . A z a t h i opr i ne i s a n i mm uno s uppr e ss i v e a n ti me ta b o l i t e u s e d t o p r e v e n t t h e body from r e j e c t i ng a t r a n s p la n t e d k i d n e y . B y m ea ns of E P R s p e ct r o s c op y , t h i s c o m pound w a s s t u d i e d e xp e r i m e n t a ll y b e fo r e . B u t e x p e r i m e n t a l s e a r c h e rs w e r e o n l y a b l e t o d e te r m i n e g v a l u e . F or t h i s r e a s o n , t he E P R p a r a m e t e rs ( a a nd g v a l u e ) h a v e b e e n d e te r m i n e d t h e o r e t i c a l l y i n t h e p r e s e n t s t udy. F ur t h e r m ore HOM O a nd L UM O a n al y s i s h a v e b e e n c a rr i e d out by d e n s i t y fun c t i o n a l t h e ory ( D F T/ B 3 L YP ) me t hod w it h 6-31 1 ++ G ( d , p) a s b a s i s s e t . S i n c e HOM O a nd L UM O a r e m o s t i m por t a nt o rb i t a l s i n m o l e c u l e s , t h e s e or b i t al s a re v e r y u s e f ul t o u n d e r s t a nd s o m e m o l ec u la r pro p e r t ie s s u c h a s t he c h e mi c a l r e ac t i v i t y , k i n e t i c s t a b i li t y, o p t i c a l po l a r i za b il i t y , c h e m i c a l h a rd n e s s a nd s of t n e s s a nd el e c t ron e g a t i v i t y . M or e o v e r , from t he r e s u l t s o f t he DF T c a l c u l a ti on s , w e ob t a i n e d a s f o ll o ws : t he t o t a l e n e r g y, t he t o t a l d i p o l e m o m e n t of t h e m o l e c u l e ( µ ) , a b s o l u t e h a r d n e s s (η ) , a b s o l u t e e l e c t ron n e g at i v i t y ( χ ) a nd r e a c ti v it y i nd e x ( ω ).

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Cite This Article

Sarıkaya, E. K., Dereli, Ö. (2019). A DFT Study on the Radical Structures and HOMO-LUMO Analysis of Azathioprine. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 12 Sayı: 2, 1165–1173. https://doi.org/10.18185/erzifbed.468345

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