DCB-Tzol Bileşiğinin Hirshfeld Yüzeyi, Parmak İzi Grafiği ve Kristal Paketleme Analizi

Abstract

Bu çalışmada, 1-(benzoylmetil)-4-[(2,4-diklorobenziliden)amino]-3-(2-tiyenilmetil)-4,5-dihidro-1H-1,2,4-triazol-5-on (DCB-Tzol) bileşiğinin moleküller arası etkileşimleri ve kristal paketlenme özellikleri, CSD veritabanından elde edilen kristal yapısı (CCDC 651492) esas alınarak Hirshfeld yüzey analizi, iki boyutlu parmak izi grafikleri ve fragman yama haritalama yöntemleri kullanılarak incelenmiştir. d_norm yüzeyi, van der Waals (vdW) yarıçapları toplamından daha kısa olan baskın C–H•••O etkileşimini ve buna ek olarak zayıf C–H•••Cl ile van der Waals temaslarını ortaya koymuştur. Parmak izi analizi, yüzeye en büyük katkıyı H•••H (%35.4), C•••H/H•••C (%17.2), O•••H/H•••O (%12.0) ve Cl•••H/H•••Cl (%11.7) temaslarının sağladığını göstermiştir. Bu sonuçlar, kristal kararlılığının dispersif van der Waals etkileşimleri ile orta ve zayıf hidrojen bağlarının ortak etkisiyle sağlandığını ortaya koymaktadır. Shape index yüzeyi, C–H•••π etkileşimlerinin varlığını doğrularken π•••π istiflenme etkileşimlerinin bulunmadığını göstermiştir. Genel olarak, DCB-Tzol bileşiğinin kristal paketlenmesi, tek bir baskın etkileşimden ziyade çok merkezli zayıf moleküller arası etkileşimlerin birlikte oluşturduğu bir ağ tarafından kontrol edilmektedir.

Keywords

• 1,2,4-Triazol
• Hirshfeld Yüzey Analizi
• Kristal Paketlenme
• Parmak İzi Haritası
• Moleküler Arası Etkileşimler

Hirshfeld Surface, Fingerprint Plot and Crystal Packing Analysis of DCB-Tzol Compound

Abstract

In this study, the intermolecular interactions and crystal packing properties of the compound 1-(benzoylmethyl)-4-[(2,4-dichlorobenzylidene)amino]-3-(2-thienylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one (DCB-Tzol) were investigated using Hirshfeld surface analysis, two- dimensional fingerprinting graphs, and fragment patch mapping methods, based on the crystal structure (CCDC 651492) obtained from the CSD database. The dnorm surface revealed the dominant C–H•••O interaction, which falls below the sum of the vdW radii, along with weak C–H•••Cl and van der Waals contacts. Fingerprint analysis showed that H•••H (35.4%), C•••H/H•••C (17.2%), O•••H/H•••O (12.0%), and Cl•••H/H•••Cl (11.7%) contacts contributed the most to the surface, revealing that crystal stability is achieved through the combined effect of dispersive van der Waals interactions and moderate-to-weak hydrogen bonds. The shape index surface confirmed the presence of C–H•••π interactions while confirming the absence of π•••π stacking. Overall, the crystal packing of the DCB-Tzol compound is governed by a network maintained by the cooperation of multicentric weak intermolecular interactions rather than a single dominant force.

Keywords

• 1,2,4-Triazol
• Hirshfeld surface analysis
• Crystal packing
• Fingerprint plot
• Intermolecular interactions

Supporting Institution

This research received no specific grant, financial support, or funding from any public, commercial, or not-for-profit organization.

Ethical Statement

No ethical committee approval is required for this study.

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