Investigation of Spectroscopic Properties with Computational Chemistry Method of Zinc(II)–Sulfatiazole-Diethylenetriamine Complex: Molecular Modeling Study

Year 2021, Volume: 21 Issue: 1, 65 - 83, 24.02.2021

Filiz Öztürk , Tuğba Aycan

https://doi.org/10.35414/akufemubid.823025

Cited By: 2

Abstract

The theoretical calculations of the structure, whose X-ray diffraction experiment and spectroscopic properties were examined, were calculated using the DFT, B3LYP and LanL2DZ base set. The geometric parameters of the optimized structure and the experimental structure obtained as a result of X-ray diffraction are quite compatible. Sulfatiazole ligand was calculated using the DFT / B3LYP / 6-311G base set. After obtaining the most stable form of the complex, local and global chemical activities were determined from HOMO and LUMO energies. % contribution of intermolecular interactions, fingerprint determination and total surface maps were examined by Hirshfeld surface analysis method. Global chemical activities have been determined with the hardness and softness parameters calculated using the leading molecular orbitals, HOMO and LUMO energies, and local chemical activity data has been obtained with Mulliken population analysis and molecular electrostatic potential. Thus, the electrophilic and nucleophilic index of the structure is determined. In addition, the theoretical IR values of the Zn-stz complex synthesized by Öztürk were compared with the experimental results.

Keywords

Metal complex, sulfathiazole, Single Crystal XRD, FT-IR Spectroscopy, Electronic Transitions

Çinko(II)–Sulfatiyazol-Dietilentriamin Kompleksinin Hesaplamalı Kimya Yöntemi ile Spektroskopik Özelliklerinin İncelenmesi: Moleküler Modelleme Çalışması

Abstract

ışını kırınım deneyi ve spektroskopik özellikleri incelenen yapının kuramsal hesaplamaları DFT, B3LYP ve LanL2DZ baz seti kullanılarak hesaplanmıştır. Optimize yapının ve X-ışını kırınımı sonucunda elde dilen deneysel yapının geometrik parametreleri oldukça uyumludur. Sulfatiyazol ligantı ise DFT/B3LYP/6-311G baz seti kullanılarak hesaplanmıştır. Kompleksin en kararlı hali elde edildikten sonra HOMO ve LUMO enerjilerinden lokal ve global kimyasal aktiviteleri belirlenmiştir. Moleküller arası etkileşimlerin % katkısı, parmak izi tayini ve toplam yüzey haritaları Hirshfeld yüzey analizi yöntemi ile incelenmiştir. Öncü moleküler orbitaller olan HOMO ve LUMO enerjileri kullanılarak hesaplanan sertlik ve yumuşaklık parametreleri ile global kimyasal aktiviteleri belirlenmiştir ve Mulliken popülasyon analizi ve moleküler elektrostatik potansiyel ile lokal kimyasal aktivite verileri elde edilmiştir. Böylece yapının elektrofilik ve nükleofilik indeksi belirlenmektedir. Ayrıca daha önce Öztürk tarafından sentezlenen Zn-stz komleksin teorik IR değerleri deneysel sonuçları ile karşılaştırılmıştır.

Keywords

Metal kompleks, Sulfatiyazol, Tek Kristal XRD, FT-IR Spektroskopisi, Elektronik Geçişler

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