Experimental and Theoretical Investigation of Single Crystal Containing Benzothiazole and Thiadiazole

Öz

In this study, the structure of 3-((5-amino-1,3,4-thiadiazol-2-yl) methyl) benzo[d]thiazol-2(3H)-one containing thiadiazole and benzothiazole ring were characterized using X-ray diffraction and IR, NMR spectroscopic methods. In order to support experimental studies, some structural parameters have been calculated by using B3LYP method and 6-31G(d, p) basic set. In particular, partial atomic charge and molecular electrostatic potential (MEP) and Hirshfeld surface analyzes were performed to examine the crystalline reactive regions. Finally, the properties of intermolecular interactions were investigated using AIM charge analysis. It was observed that the calculated results were consistent with X-ray data.

Anahtar Kelimeler

• Benzothiazole
• X-ray
• MEP
• Hirshfeld
• AIM

Benzotiyazol ve 1,3,4-Tiyadiazol İçeren Tek Kristalin Sentezi ve Teorik Olarak İncelenmesi

Öz

Bu çalışmada tiyadiazol ve benzotiyazol halkası içeren 3-((5-amino-1,3,4-tiyadiazol-2-il)metil)benzo[d]tiyazol-2(3H)-on bileşiğinin yapısı, X-ışını kırınım yöntemi ve IR, NMR spektroskopik yöntemler kullanılarak aydınlatılmıştır. Deneysel çalışmalara destek olması amacı ile de B3LYP metodu ve 6-31G(d,p) temel seti kullanılarak teorik çalışmalar yapılarak bazı yapısal parametreler hesaplanmıştır. Özellikle kristalin reaktif bölgelerini incelemek için kısmi atom yükü ve moleküler elektrostatik potansiyel (MEP) ve Hirshfeld yüzey analizleri yapıldı. Son olarak da AIM yük analizi kullanılarak moleküller arası etkileşimlerin özellikleri incelenmiştir. Hesaplanan sonuçların, X-ışını verileriyle uyumlu olduğu görülmüştür.

Anahtar Kelimeler

• Benzotiyazol
• X-ışını
• MEP
• Hirshfeld
• AIM

Kaynakça

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