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

Year 2019, Volume: 40 Issue: 3, 679 - 694, 30.09.2019

Mohammad Jahidul Islam Md. Nuruzzaman Sarker Ajoy Kumer Sunanda Paul

https://doi.org/10.17776/csj.549426

Cited By: 1

Abstract

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.

Keywords

Palladyum, alkil amin, QSAR, HOMO, LUMO, titreşim spektroskopisi ve PIC50

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

Abstract

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.

Keywords

Palladium, alkylamine, QSAR, HOMO, LUMO, vibrational spectroscopy, PIC50

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