Density Functional Theory (DFT) Study of Edaravone Derivatives as Antioxidants
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منابع مشابه
Density Functional Theory (DFT) Study of Edaravone Derivatives as Antioxidants
Quantum chemical calculations at the B3LYP/6-31G* level of theory were employed for the structure-activity relationship and prediction of the antioxidant activity of edaravone and structurally related derivatives using energy (E), ionization potential (IP), bond dissociation energy (BDE), and stabilization energies (ΔE(iso)). Spin density calculations were also performed for the proposed antiox...
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ژورنال
عنوان ژورنال: International Journal of Molecular Sciences
سال: 2012
ISSN: 1422-0067
DOI: 10.3390/ijms13067594