DFT Study on Antioxidant Action Mechanisms of Naphthoquinone-Urazole Hybrids

Dilara Özbakır Işın

doi:10.17776/csj.454294

TR EN

DFT Study on Antioxidant Action Mechanisms of Naphthoquinone-Urazole Hybrids

Abstract

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.

Keywords

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

References

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Dilara Özbakır Işın ^*
Türkiye

Publication Date

September 30, 2018

Submission Date

August 17, 2018

Acceptance Date

September 25, 2018

Published in Issue

Year 2018 Volume: 39 Number: 3

DOI

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

IZ

https://izlik.org/JA57ST42WX

Cite

RIS / Bibtex

APA

Özbakır Işın, D. (2018). DFT Study on Antioxidant Action Mechanisms of Naphthoquinone-Urazole Hybrids. Cumhuriyet Science Journal, 39(3), 734-744. https://doi.org/10.17776/csj.454294

Cited By

Hybrid Molecules Containing Naphthoquinone and Quinolinedione Scaffolds as Antineoplastic Agents

Molecules

https://doi.org/10.3390/molecules27154948

DFT Study on Antioxidant Action Mechanisms of Naphthoquinone-Urazole Hybrids

Naftokinon-Urazol Melezlerinin Antioksidan Etki Mekanizmaları Üzerine DFT Çalışması

Öz

Anahtar Kelimeler

DFT Study on Antioxidant Action Mechanisms of Naphthoquinone-Urazole Hybrids

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

Hybrid Molecules Containing Naphthoquinone and Quinolinedione Scaffolds as Antineoplastic Agents