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.
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.
School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, PR China.
Yuanzhi
Y
Song
Jimin
J
Xie
Huoming
H
Shu
Ganqing
G
Zhao
Xiaomeng
X
Lv
Hongyan
H
Cai
D016227:Benzoquinones / Q000737:chemistry*; D004563:Electrochemistry; D005609:Free Radicals / Q000138:chemical synthesis; D006873:Hydroquinones / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared / Q000379:methods; D013816:Thermodynamics
D016227:Benzoquinones; D005609:Free Radicals; D006873:Hydroquinones; C004532:quinone; C031927:hydroquinone