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

Bioorganic and Medicinal Chemistry

Volumn 13, Issue 19, 2005, Pages 5658-5667

  Song, Yuanzhi ^a,b   Xie, Jimin ^a   Shu, Huoming ^a   Zhao, Ganqing ^a   Lv, Xiaomeng ^a   Cai, Hongyan ^c  

^a JIANGSU UNIVERSITY   (China)

^b HUAIYIN NORMAL UNIVERSITY   (China)

^c WUHAN UNIVERSITY   (China)

Author keywords

Benzoquinone; Chemical activity; DFT; Free radicals; HF; Hydroquinone; IR spectrum

Indexed keywords

BENZOQUINONE; HYDROQUINONE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; GEOMETRY; INFRARED SPECTROSCOPY; STRUCTURE ACTIVITY RELATION;

BENZOQUINONES; ELECTROCHEMISTRY; FREE RADICALS; HYDROQUINONES; MODELS, CHEMICAL; MOLECULAR STRUCTURE; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS;

EID: 23944487781     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2005.05.029     Document Type: Article

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