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Antioxidant Properties of the Phorbol: A DFT Approach
Russian Journal of Physical Chemistry B ( IF 1.4 ) Pub Date : 2020-04-13 , DOI: 10.1134/s1990793120010145 Siyamak Shahab , Masoome Sheikhi
中文翻译:
Phorbol的抗氧化特性:DFT方法
更新日期:2020-04-13
Russian Journal of Physical Chemistry B ( IF 1.4 ) Pub Date : 2020-04-13 , DOI: 10.1134/s1990793120010145 Siyamak Shahab , Masoome Sheikhi
Abstract
At first time, Density functional theory (DFT) was used to obtain Bond Dissociation Enthalpy (BDE), Ionization Potential (IP), Electron Affinities (EA), Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies, Hardness (η), Softness (S), Electronegativity (μ), Electrophilic Index (ω), Electron Donating Power (ω–), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to infer scavenging activity of the phorbol. These properties show that phorbol is a good antioxidant and can be used in pharmacology for development of anticancer drugs.中文翻译:
Phorbol的抗氧化特性:DFT方法