Investigation of Intermolecular Interactions of 2-Acetoxybenzoic Acid with Hirshfeld Surfaces

Öz

In this study, the crystal structure and intermolecular interactions of acetoxybenzoic acid were analyzed. Through crystal structure analysis, the arrangement of carbon (C), oxygen (O), and hydrogen (H) atoms, along with their chemical bonds, was determined. It was identified that oxygen atoms impart polar character to the molecule and play a significant role in intermolecular interactions, such as hydrogen bonding. Hirshfeld surface analysis, performed using CrystalExplorer software, focused on the interactions of the molecule with solvent molecules. This analysis provided a more comprehensive understanding of molecular interactions and structure. Additionally, properties such as electron density, curvature, and surface shape indices were mapped. The structural and electronic properties of acetoxybenzoic acid were visualized, offering a deeper understanding of its chemical and physical properties. XRD analysis revealed the crystallinity of the molecule and provided detailed insights into the crystal structure through the position of the peaks. This study illuminated the molecular structure and interaction properties of acetoxybenzoic acid, contributing to predictions of reactivity at the molecular level.

Anahtar Kelimeler

• Acetoxybenzoic Acid
• Crystal Structure Analysis
• Hirshfeld Surface Analysis
• XRD

2-Asetoksibenzoik Asidin Hirshfeld Yüzeyleri ile Ara Moleküler Etkileşimlerinin İncelenmesi

Öz

Bu çalışmada, asetoksibenzoik asidin kristal yapısı ve moleküller arası etkileşimleri analiz edilmiştir. Kristal yapı analizi sonucunda, karbon (C), oksijen (O) ve hidrojen (H) atomlarının düzenlenmesi ve kimyasal bağları belirlenmiştir. Oksijen atomlarının moleküle polar karakter kazandırdığı ve hidrojen bağları gibi moleküller arası etkileşimlerde önemli bir rol üstlendiği tespit edilmiştir. CrystalExplorer yazılımı kullanılarak yapılan Hirshfeld yüzey analizi, molekülün çözücü moleküllerle olan etkileşimlerine odaklanmıştır. Bu analiz sayesinde moleküler etkileşimler ve yapı hakkında daha kapsamlı bir anlayış elde edilmiştir. Ayrıca, molekülün elektron yoğunluğu, eğrilik ve yüzey şekil indeksleri gibi özellikler haritalandırılmıştır. Asetoksibenzoik asidin yapısal ve elektronik özellikleri görselleştirilmiş, bu sayede kimyasal ve fiziksel özelliklerine dair daha derin bir anlayış kazanılmıştır. XRD analizi, molekülün kristalliğini ve tepe noktalarının konumlarıyla kristal yapının detaylarını ortaya koymuştur. Bu çalışma, asetoksibenzoik asidin moleküler yapısını ve etkileşim özelliklerini aydınlatarak moleküler düzeyde tepkime tahminlerine katkı sağlamıştır.

Anahtar Kelimeler

• Asetoksibenzoik Asit
• Kristal Yapı Analizi
• Hirshfeld Yüzey Analizi
• XRD

Kaynakça

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