Sülfametiyazol-2,2′-Bipiridin Tuzunun Yapısal ve Spektral İncelenmesi: Deneysel ve Moleküler Modelleme Çalışması

Year 2020, Volume: 9 Issue: 2, 525 - 541, 15.06.2020

Filiz Öztürk , Tuğba Aycan Ahmet Hilmi Çon

https://doi.org/10.17798/bitlisfen.596702

Abstract

Bu çalışmada Sülfametiyazol-2,2′-Bipiridin tuzunun
sentezi, spektroskopik özellikleri (IR, UV-Vis ve termal) açıklanmaktadır.
Birim hücrenin asimetrik biriminde, bir sülfametiyazol, bir 2,2′-Bipiridin
içermektedir. Karakterizasyon için tek kristal X-ışını kırınımı tekniği
kullanılmıştır. 296 K' de tek kristal X-ışını kırınımı sonucuna göre P2₁/n monoklinik uzay grubunda a = 8.658 (3) Å, b =
24.686 (6) Å, c = 9.927 (4) Å, α = 90º, β = 103.61 (3)º, γ = 90º ve Z = 4 olarak
kristallendiği görülmüştür. Molekül üzerine kapsamlı olarak teorik ve deneysel
yapısal çalışmalar FT-IR ve UV-Vis spektroskopisi ile yapılmıştır. Teorik
hesaplamalar ve optimize edilmiş geometrik parametrelerin tümü, yoğunluk
fonksiyonel teorisi (DFT), B3LYP hibrit yöntemi 6-31G (d,p) baz seti
kullanılarak hesaplanmıştır. TGA ile termal özellikler incelenmiştir. Kompleksin
Staphylococcus aureus, Bacillus subtilis,
Escherichia coli, Pseudomonas
aeruginosa, Candida albicans ve Aspergillus flavus’a karşı
antimikrobiyal çalışmaları yapılmıştır. Optimize edilmiş kompleks, 5J9B, 5BMM,
5HTG, 1ZUV, 4F0V ve 4YNU’ya yerleştirilerek biyolojik aktivitesi teorik olarak
incelenmiştir.

Keywords

: Sülfametiyazol, X-ışını kristal yapısı, Spektral Analiz, Modelleme çalışmaları, Antibakteriyel özellik

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