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

Year 2019, Volume: 9 Issue: 4, 2105 - 2116, 01.12.2019

Tuncay Karakurt , Hakan Tahtacı , Mustafa Er

https://doi.org/10.21597/jist.545085

Abstract

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.

Keywords

Benzotiyazol, X-ışını, MEP, Hirshfeld, AIM

Supporting Institution

Kırşehir Ahi Evran Üniversitesi

Project Number

MMF.A4.18.011

Thanks

Bu çalışma, Kırşehir Ahi Evran Üniversitesi Bilimsel Araştırma Projeleri Koordinasyon Birimince Desteklenmiştir (Proje Numarası: MMF.A4.18.011).

Experimental and Theoretical Investigation of Single Crystal Containing Benzothiazole and Thiadiazole

Abstract

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.

Keywords

Benzothiazole, X-ray, MEP, Hirshfeld, AIM

Project Number

MMF.A4.18.011

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