VIBRATIONAL SPECTROSCOPIC STUDY OF PYRIDINE AND PYRIMIDINE LIGANDS COORDINATED WITH ANTIMONY (III) COMPLEXES: INSIGHTS FROM DFT CALCULATIONS

Yıl 2023, Cilt: 11 Sayı: 2, 125 - 142, 28.08.2023

Berna Çatıkkaş , Özge Şahinler

https://doi.org/10.20290/estubtdb.1282541

Öz

By employing the Scaled Quantum Mechanics Force Field (SQMFF) methodology, a comprehensive analysis was conducted to assign the vibrational spectra of three antimony (III) compounds, [1a-3a], that possess pyridine and pyrimidine ligands. The potential energy distribution (PED) was calculated and utilized to assign the IR spectra of the antimony (III) compounds. The theoretical frontier molecular orbital descriptors, the partial and total density of state distribution (TDOS, PDOS), molecular electronic potential surface map (MEP), nonlinear optical properties (NLO) of these complexes also were computed and investigated. The DFT/B3LYP/GEN (C, H, N, Cl: 6-31G(d,p) and Sb: LanL2DZ) level was utilized for all DFT calculations using the Gaussian 09W program. Furthermore, theoretical frontier molecular orbital descriptors, including electronegativity, chemical potential, softness, electrophilicity index, and electron affinity for six antimony (III) compounds were calculated ([1a/1b-3a/3b]). The results showed that, the ionization potential energy value of the [3a], which had the lowest experimental Leishmania activity, was also found to be the lowest among the others.

Anahtar Kelimeler

Antimony (III) compounds, Scaled Quantum Mechanical Force Field, Nonlinear Optics, Infrared Spectra, Density Functional Theory

Destekleyen Kurum

The Research Foundation of Hatay Mustafa Kemal University

Proje Numarası

16860

Teşekkür

This study was supported by the Research Foundation of Hatay Mustafa Kemal University Project No: 16860. I would like to thanks the Gazi University for providing Gaussian 09W Software. The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources).

VIBRATIONAL SPECTROSCOPIC STUDY OF PYRIDINE AND PYRIMIDINE LIGANDS COORDINATED WITH ANTIMONY (III) COMPLEXES: INSIGHTS FROM DFT CALCULATIONS

Öz

Ölçeklendirilmiş Kuantum Mekaniği Kuvvet Alanı (SQMFF) metodolojisi kullanılarak, piridin ve pirimidin ligandlarına sahip üç antimon (III) bileşiğinin [1a-3a], titreşim spektrumlarını işaretlemek için kapsamlı bir analiz yapılmıştır. Antimon (III) bileşiklerinin IR spektrumlarını işaretlemek için Potansiyel enerji dağılımı (PED) hesaplandı ve kullanıldı. Teorik olarak moleküler orbital diskriptörleri, kısmi ve toplam durum yoğunluğu dağılımı (TDOS, PDOS), moleküler elektronik potansiyel yüzey haritası (MEP), doğrusal olmayan optik özellikleri (NLO) de hesaplanmış ve incelenmiştir. Gaussian 09W programı kullanılarak yapılan tüm DFT hesaplamaları için DFT/B3LYP/LanL2DZ metot ve gen seti kullanılmıştır. Ayrıca, altı antimon (III) bileşiği için elektronegatiflik, kimyasal potansiyel, yumuşaklık, elektrofiliklik indeksi ve elektron ilgisi olmak üzere teorik sınır moleküler orbital diskriptörleri hesaplanmıştır ([1a/1b-3a/3b]). Elde edilen sonuçlar, en düşük deneysel Leishmania aktivitesine sahip olan [3a] bileşiğinin iyonizasyon potansiyel enerjisinin, diğer bileşikler arasında en düşük değere sahip olduğunu göstermektedir.

Anahtar Kelimeler

Antimony (III) compounds, Scaled Quantum Mechanical Force Field, Nonlinear Optics, Infrared Spectra, Density Functional Theory

Proje Numarası

16860

Kaynakça

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