Title of article :
Density-functional theory and ab initio Hartree–Fork studies on the structural parameters and chemical activity of the free radicals generated by benzoquinone and hydroquinone Original Research Article
Author/Authors :
Yuanzhi Song، نويسنده , , Jimin Xie، نويسنده , , Huoming Shu، نويسنده , , Ganqing Zhao، نويسنده , , Xiaomeng Lv، نويسنده , , Hongyan Cai، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Abstract :
Density-functional theory (DFT) calculations were performed for calculation of the theoretical spectra and the chemical activities of free radicals generated by benzoquinone and hydroquinone as well as the transition states, and the calculated spectra were used for the assignment of the frequencies observed in the experimental IR spectra. The calculated geometrical parameters, the predicted IR spectra, and the chemical activities of free radicals and transition states were also compared with those of benzoquinone and hydroquinone. The reactive mechanisms of free radicals generated by benzoquinone and hydroquinone are also discussed using ab initio Hartree–Fork (HF) methods.
Keywords :
Free radicals , Chemical activity , HF , Benzoquinone , IR spectrum , Hydroquinone , DFT
Journal title :
Bioorganic and Medicinal Chemistry
Journal title :
Bioorganic and Medicinal Chemistry