Naftokinon-Urazol Melezlerinin Antioksidan Etki Mekanizmaları Üzerine DFT Çalışması

Yıl 2018, Cilt: 39 Sayı: 3, 734 - 744, 30.09.2018

Dilara Özbakır Işın

https://doi.org/10.17776/csj.454294

Cited By: 1

Öz

Bu çalışmanın amacı, naftokinon-urazol melezlerinin antioksidan
aktivitelerinin teorik ve deneysel sonuçlar karşılaştırarak değerlendirilmesi
ve antioksidan etki mekanizmalarının araştırılmasıdır. Bu amaçla, incelenen
naftokinon-urazol melezleri ve iyonik formları için kuantum kimyasal
hesaplamalar B3LYP / 6-311 ++ G (d, p) düzeyinde hem gaz hem de su fazında
yapılmıştır. Antioksidan aktiviteleri üzerine suyun çözücü etkisi, aynı
hesaplama düzeyinde C-PCM yöntemi kullanılarak araştırıldı. Naftokinon-urazol
melezleri için antioksidan etki mekanizmaları, bazı fizikokimyasal parametreler
kullanılarak termodinamik olarak değerlendirildi.

Anahtar Kelimeler

Antioksidan mekanizma, naftokinon-urazol melezleri, DFT, HAT, SET-PT, SPLET

DFT Study on Antioxidant Action Mechanisms of Naphthoquinone-Urazole Hybrids

Öz

The aim of this study is on the evaluation of
the antioxidant activities of the investigated naphthoquinone-urazole hybrids
by comparing our theoretical results with experimental results and on the
elucidation the antioxidant action mechanisms. For this purpose, quantum
chemical calculations were performed at the B3LYP/6-311++G(d,p) level for the
investigated naphthoquinone-urazole hybrids and their ionic forms in the gas
phase and in water. The solvation effect of water on the antioxidant
activity was examined using the conductor–like
polarizable continuum model (C-PCM) at the same level of
theory. The antioxidant action mechanisms for the
investigated naphthoquinone-urazole hybrids were assessed
thermodynamically by several physicochemical parameters.

Anahtar Kelimeler

Antioxidant mechanism, naphthoquinone-urazole hybrids, DFT, HAT, SET-PT, SPLET, SPLET

Kaynakça

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