Crystal Structure, Thermal Analysis, Spectroscopic Studies and DFT Calculations on Hexaaquamagnesium II Acesulfamate

Abstract

The crystal structure of the complex, [Mg H2O 6] C4H4NO4S 2, was determined at 296 K. The unit cell parame- ters of the crystal structure are a=6.9404 Å, b=8.5775 Å, c=8.7200 Å, α=68.564°, β=78.640°, γ=81.260° and Z=1. The complex crystallizes in the centrosymmetric triclinic space group P-1. The Mg II ion is coordinated by six O atoms from six aqua ligands and in the crystal structure, the anions and cations are linked with three dimensions via O—H···O and O—H···N interactions. In addition to the structure which was obtained by X-ray diffraction technique, the theoretical structure was calculated by using density functional theory B3LYP with the 6-31G basis sets. The molecular electrostatic potential, frontier molecular orbitals and theoretical IR studies were calculated by using DFT method. Besides, the experimental IR spectrum and thermal analysis were investigated for the complex.

Keywords

• Magnesium,DFT Calculations,Coordination Chemistry,Crystal Structure,Thermal Characterization

Hekzaaquamagnezyum II Asesulfamat Molekülünün Kristal Yapısı, Termal Analizi, Spektroskopik Çalışmaları ve DFT

Abstract

Kompleksin kristal yapısı [Mg HO ] CHNOS , 296 K’de tayin edildi. Moleküler Kristal yapının birim hücre parametreleri a=6.9404 Å, b=8.5775 Å, c=8.7200 Å, α=68.564°, β=78.640°, γ=81.260° ve Z=1 olarak saptanmıştır. Kompleks merkezi simetrik triklinik yapıda kristallenmiş olup uzay grubu P-1’dir. Her bir Mg II iyonu altı mol su ligandının O atomları tarafından koordine edilmiştir. Kristal yapıda anyonlar ve katyonlar O—H···O ve O—H···N etkileşimleriyle üç boyutlu yapıyı oluştururlar. İlave olarak yoğunluk fonksiyonel teori DFT B3LYP yönteminin 6-31G temel setleri kullanılarak elde edilen hesaplanmış sonuçlarla deneysel X-ışınları kırınım sonuçları kıyaslanarak moleküler yapı oluşturulmuştur. Moleküler elektrostatik potansiyel, frontier moleküler orbitaller ve IR spektrumu DFT yöntemi kullanılarak hesaplanmıştır. Ayrıca, deneysel IR spektroskopi ve termal analiz yöntemleri ile yapı incelenmiştir

Keywords

• Magnezyum,DFT Hesaplamaları,Koordinasyon Kimyası,Kristal Yapı,Termal Karakterizasyon.

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