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
- Author
- YUANZHI SONG1 2 ; JIMIN XIE1 ; HUOMING SHU1 ; GANQING ZHAO1 ; XIAOMENG LV1 ; HONGYAN CAI3
[1] School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, China
[2] Chemistry Department, Huaiyin Teachers College, Huaian 223300, China
[3] Zhongnan Hospital, Wuhan University, Wu Han 4330070, China - Source
Bioorganic & medicinal chemistry. 2005, Vol 13, Num 19, pp 5658-5667, 10 p ; ref : 44 ref
- ISSN
- 0968-0896
- Scientific domain
- Biochemistry, molecular biology, biophysics; Pharmacology drugs
- Publisher
- Elsevier Science, Oxford
- Publication country
- United Kingdom
- Document type
- Article
- Language
- English
- Author keyword
- Benzoquinone Chemical activity DFT Free radicals HF Hydroquinone IR spectrum
- Keyword (fr)
- Benzoquinone Déshydrogénation Energie activation Etat transition Etude théorique Hydroquinone Mécanisme réaction Méthode Hartree Fock Méthode ab initio Méthode fonctionnelle densité Paramètre cinétique Phénols Quinone Radical libre Spectrométrie IR
- Keyword (en)
- Benzoquinone Dehydrogenation Activation energy Transition state Theoretical study Hydroquinone Reaction mechanism Hartree Fock method Ab initio method Density functional method Kinetic parameter Phenols Quinone Free radical Infrared spectrometry
- Keyword (es)
- Benzoquinona Deshidrogenación Energía activación Estado transitorio Estudio teórico Mecanismo reacción Método Hartree Fock Método ab initio Parámetro cinético Fenoles Quinona Radical libre Espectrometría IR
- Classification
- Pascal
- 001 Exact sciences and technology / 001C Chemistry / 001C03 Organic chemistry / 001C03B Reactivity and mechanisms / 001C03B04 Free radicals chemistry
- Discipline
- Organic chemistry
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 17038658
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1016/j.bmc.2005.05.029 
https://dx.doi.org/10.1016/j.bmc.2005.05.029
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