PPP-MO calculations predict spectra of quinone and imide anion radicals
- Author
- LIBERKO, C. A; RAK, S. F; MILLER, L. L
Univ. Minnesota, dep. chemistry, Minneapolis MN 55455, United States - Source
Journal of organic chemistry. 1992, Vol 57, Num 5, pp 1379-1383 ; ref : 15 ref
- CODEN
- JOCEAH
- ISSN
- 0022-3263
- Scientific domain
- Biochemistry, molecular biology, biophysics; Organic chemistry
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Composé aromatique Composé organique Composé polycyclique Constante couplage hyperfin Energie transition Etude théorique Hétérocycle azote Méthode MO Méthode Pariser Parr Pople Quinone Radical libre organique anionique Spectre RPE Transition électronique
- Keyword (en)
- Aromatic compound Organic compounds Polycyclic compound Hyperfine coupling constant Transition energy Theoretical study Nitrogen heterocycle MO method Pariser Parr Pople method Quinone Organic radical anion EPR spectrum Electronic transition
- Keyword (es)
- Compuesto aromático Compuesto orgánico Compuesto policíclico Constante acoplamiento hiperfino Energía transición Estudio teórico Heterociclo nitrógeno Método orbital molecular Método Pariser Parr Pople Quinona Radical libre orgánico aniónico Espectro RPE Transición electrónica
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) / 001B30A15C Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 5196227
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
10.1021/jo00031a015 
https://dx.doi.org/10.1021/jo00031a015
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