Ajoy KUMER, Sunanda PAUL, Mohammad Jahidul ISLAM, Md. Nuruzzaman SARKER

Palladium (II) Kompleks İyondaki Primer, Sekonder ve Tersiyer Amin Ligandlarının Termo-Fiziksel, Kimyasal Reaktivite ve Biyolojik Özelliklerle Karşılaştırılması: DFT Çalışması

Palladyum kenetlenme reaksiyonları için katalizör olarak dikkate alınır ve sanayide kullanışlı bir metaldir. Termo-fiziksel, kimyasal reaktivite ve biyolojik etkileşim, kimya endüstrisi, ilaç endüstrisi ve akademi de en çok dikkate alınan parametrelerdir. Farklı amin ligandları içeren Pd (II) kompleks iyonu, çalışmanın teorik kısmında DFT yöntemi kullanılarak incelenmiştir. Serbest enerji, entropi, dipol moment, bağlanma enerjisi, nükleer enerji, elektronik enerji, oluşum ısısı gibi termo-fiziksel parametreler, HOMO enerjisi, LUMO enerjisi, HOMO-LUMO enerji aralığı, iyonlaşma enerjisi, elektronegatiflik, sertlik, yumuşaklık ve elektron ilgisi gibi reaktivite özellikleri, yük yoğunluğu, yüzey alanı, hacim logP, Polarlanabilirlik, refraktivite, moleküler kütle, PIC50 gibi biyolojik özellikleri DFT methodu yardımıyla hesaplanmıştır. L01, L02, L03 ve L04 için HOMO-LUMO enerji aralığı değerleri 10.78, 0.59, 0.50 ve 10.73; PIC50 değerleri sırasıyla -20.41, -8.46, -1.69 ve 1.83 tür. L02 ile L03 ün, L02 ile L04 ün kimyasal kararlılıkları hemen hemen aynıdır. QSAR çalışması moleküllerin biyolojik aktiflikleri hakkında bilgi sağlar. Amin ligandlarını içeren dört Pd(II) kompleks iyonu L03 ve L04 için güçlü biyolojik aktiviteye sahiptir.

The Comparison of Primary, Secondary and Tertiary Amine Ligands on Palladium (II) Complex Ion on Thermo-Physical, Chemical Reactivity, and Biological Properties: A DFT Study

The Palladium is considered as the catalyst for coupling reaction and useful metal in industry. The thermo-physical, chemical reactivity and biological interaction are considered the most expected parameters for use in any area of the chemical industry, the pharmaceutical industry, and academia. The palladium (II) complex ion with different amine ligands are considered under theoretical study by the method of density functional theory (DFT). Some thermo-physical parameters such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, reactivity properties of molecule like Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), HOMO-LUMO gap, ionization potential, electronegativity, hardness, softness and electron affinity, and biological properties of molecules like charge density, surface area grid, volume, LogP, polarizibility, refractivity, molecular mass, PIC50 were calculated using the computational program of DFT method. The value of HOMO LUMO gap is 10.78, 0.59, 0.50, and 10.73 and PIC50 is -20.41, -8.46, -1.69, and 1.83 for L01, L02, L03, and L04 respectively while the chemical stability is same for L02, and L03, similarly L01 and L04. The QSAR study provides information about their correlation and biological activity as drugs whereas the biological activity was increased with increasing methyl groups. The four palladium (II) complex ions with amine ligands have strong biological activity for L03 and L04, and occur the correlation on thermophysical, chemical reactivity.

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