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

Öz

Azathioprine (Imuran) is used for to treat of numerous debilitating skin diseases. Azathioprine is an immunosuppressive antimetabolite used to prevent the body from rejecting a transplanted kidney. By means of EPR spectroscopy, this compound was studied experimentally before. But experimental searchers were only able to determine g value. For this reason, the EPR parameters (a and g value) have been determined theoretically in the present study. Furthermore HOMO and LUMO analysis have been carried out by density functional theory (DFT/B3LYP) method with 6-311++G (d,p) as basis set. Since HOMO and LUMO are most important orbitals in molecules, these orbitals are very useful to understand some molecular properties such as the chemical reactivity, kinetic stability, optical polarizability, chemical hardness and softness and electronegativity. Moreover, from the results of the DFT calculations, we obtained as follows: the total energy, the total dipole moment of the molecule (µ), absolute hardness (η), absolute electron negativity (χ) and reactivity index (ω).

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

Öz

Azatioprin (Imuran) çok sayıda güçten düşüren cilt hastalığını tedavi etmek için kullanılır. Azatioprin vücudun nakledilen böbreği reddetmesini önlemek için kullanılan bağışıklık bastırıcı bir anti-metabolittir. Bu bileşik, daha önce EPR spektroskopisi ile deneysel olarak incelenmiştir. Ama deneysel olarak sadece g değerini belirleyebilmişlerdir. Bu nedenle, çalışmamızda EPR parametreleri (a ve g değerleri) teorik olarak hesaplanmıştır. Ayrıca HOMO ve LUMO analizi DFT/B3LYP metot ve 6-311++G (d,p) baz seti ile yapılmıştır. HOMO ve LUMO, moleküllerdeki en önemli orbitaller olduğundan, bu orbitaller kimyasal tepkime, kinetik stabilite, optik polarizasyon, kimyasal sertlik ve yumuşaklık ve elektronegatiflik gibi bazı moleküler özellikleri anlamak için çok faydalıdır. Ayrıca, DFT hesaplamalarının sonuçlarından toplam enerji, molekülün toplam dipol momenti (µ), mutlak sertlik (η), mutlak elektron negatifliği (χ) ve reaktiflik indeksi (ω) elde edilmiştir.

Anahtar Kelimeler

• Azathioprine,DFT,HOMO-LUMO analysis

Kaynakça

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