In Silico İnvestigation Of The Complexation Properties of S,S'-bis(2-pyridinyl)-2,2'-dithiosalicylthioat Compound with Iron (III) Ion

Year 2024, , 1087 - 1093, 01.10.2024

Ümit Çalışır , Baki Çiçek

https://doi.org/10.35414/akufemubid.1472359

Abstract

S,S’-bis(2-pyridinyl)-2,2’-dithiosalicylthioat compound is one of the sulfur compounds containing disulfide bonds. Additionally, there are thioester groups in the compound. It is reported in the literature that S,S’-bis(2-pyridinyl)-2,2’-dithiosalicylthioat compound has a high affinity for Fe3+ ion (Ext.%: 98.02) according to the extraction constants and results determined by liquid-liquid ion pair extraction. Within the scope of this study, the charge distribution, bond lengths, electrostatic distribution maps, energy parameters and molecular orbitals of this compound and the iron (III) complex it forms at high levels were calculated with the HyperChem program. The most stable structures of the compound and the iron (III) complex were determined and the energy parameters of the formation of the complex were determined. In the light of the data obtained, it was determined that the iron (III) complex formed had lower energy, lower ionization potential and lower LUMO-HOMO electron gap.

Keywords

Computational chemistry; Thioester, Disulfide bond, Iron (III) complex, HyperChem, HOMO-LUMO.

S,S'-bis(2-piridinil)-2,2'-ditiyosalisiltiyoat Bileşiğinin Demir (III) İyonu ile Kompleksleşme Özelliklerinin in Silico İncelenmesi

Abstract

S,S’-bis(2-piridinil)-2,2’-ditiyosalisiltiyoat bileşiği disülfit bağı içeren kükürtlü bileşiklerdendir. Ayrıca bileşikte tiyoester grupları mevcuttur. S,S’-bis(2-piridinil)-2,2’-ditiyosalisiltiyoat bileşiğinin sıvı-sıvı iyon çiftleri ekstraksiyonu ile belirlenen ekstraksiyon sabitleri ve sonuçlarına göre Fe3+ iyonuna yüksek afinite gösterdiği (% Ext.: 98.02)literatürde verilmektedir. Bu bileşiğin ve yüksek oranda oluşturduğu demir (III) kompleksinin, bu çalışma kapsamında yük dağılımı, bağ uzunlukları, elektrostatik dağılım haritaları, enerji parametreleri ve moleküler orbitalleri HyperChem programı ile hesaplanmıştır. Bileşiğin ve demir (III) kompleksinin en kararlı yapılarının belirlenmesi oluşan kompleksin oluşumuna dair enerji parametrelerinin belirlenmesi gerçekleştirilmiştir. Elde edilen veriler ışığında oluşan demir (III) kompleksinin daha düşük enerjiye sahip olduğu, iyonlaşma potansiyelinin daha düşük olduğu ve LUMO-HOMO elektron boşluğunun daha düşük olduğu tespit edilmiştir.

Keywords

Hesapsal kimya, Tiyoester, Disülfit bağı, Demir (III) kompleksi, Hyperchem, HOMO-LUMO.

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