2-okso-2-feniletil 3-nitroso-2-fenilimidazo[1,2-a]piridin-8-karboksilat bileşiğinin DFT çalışmaları

Abstract

Bu çalışma da, başlık bileşiği 2-okso-2-feniletil 3-nitroso-2-fenilimidazo[1,2-a]piridin-8-karboksilat (PIP) spektroskopik olarak değerlendirildi. Moleküler geometri (bağ uzunluğu, bağ açısı), elektronik özellikler (elektronegatiflik, kimyasal potansiyel, global sertlik, global yumuşaklık), en yüksek dolu moleküler orbital (HOMO) ve en düşük boş moleküler orbital (LUMO), Mulliken atom yükü, yoğunluk fonksiyonel teorisi DFT/B3LYP yöntemi 6−311G++(d,p) teori seviyesi kullanılarak hesaplandı. Moleküler elektrostatik potansiyel (MEP), sınır moleküler orbitaller (FMO), Mulliken yüklerinin DFT hesaplamaları, bu molekülün kimyasal reaktifliğinden sorumlu kimyasal olarak aktif bölgelerini tanımlar. Doğal bağ orbital (NBO) analizi, moleküler sistemlerde moleküller arası ve molekül içi bağ, yük transferi ve hiperkonjugatif etkileşimlerin araştırılması için etkili bir metodoloji sunar. Uyarılmış durumlar ve absorpsiyon karakteristikleri hakkında bilgi elde etmek için B3LYP/6–311G++(d,p) teori düzeyinde TD–DFT hesaplamaları yapıldı.

Keywords

• İmidazo [1
• 2-a] piridin
• DFT metodu
• HOMO
• LUMO enerjileri

DFT studies of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate compound

Abstract

In the study, the title compound 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate (PIP) was deliberated spectroscopically. Molecular geometry (bond length, bond angle), electronic properties (electronegativity, chemical potential, global hardness, global softness), the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charge were calculated using the density functional theory DFT/B3LYP method 6−311G++(d,p) level of theory. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), Mulliken charges recognize the chemically active sites of this molecule responsible for its chemical reactivity. The natural bond orbital (NBO) analysis gives an efficient methodology for investigating the inter- and intramolecular bonding, charge transfer and hyperconjugative interactions in molecular systems. TD–DFT calculations were performed at the B3LYP/6–311G++(d,p) level of theory to obtain information about excited states and absorption characteristics.

Keywords

• İmidazo[1
• 2-a]pyridine
• DFT method
• HOMO
• LUMO energies

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