Structures and energies of isolobal (BCO)n and (CH)ncages
- Author
- WU, Hai-Shun1 ; QIN, Xiao-Fang1 ; XU, Xiao-Hong1 ; HAIJUN JIAO2 ; SCHLEYER, Paul V. R3
[1] Department of Chemistry, Shanxi Normal University, Linfen, 041004, China
[2] Leibniz-Insfitut für Organische Katalyse an der Universität Rostock, Buchbinderstrasse 5-6, 18055 Rostock, Germany
[3] Department of Chemistry, University of Georgia, Athens, Georgia 30602, United States - Source
Journal of the American Chemical Society. 2005, Vol 127, Num 7, pp 2334-2338, 5 p ; ref : 21 ref
- CODEN
- JACSAT
- ISSN
- 0002-7863
- Scientific domain
- Biochemistry, molecular biology, biophysics; Chemistry; Organic chemistry; Atomic molecular physics
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Bore Carbonyle Calcul Hartree Fock Calcul orbitale atomique Composé cage Délocalisation électronique Energie dissociation Etat électronique excité Etude théorique Hydrocarbure Méthode fonctionnelle densité Propriété magnétique Structure géométrique Structure électronique Composé organique
- Keyword (en)
- Boron Carbonyls Hartree-Fock calculations Atomic orbital calculations Cage compound Electron delocalization Dissociation energy Electronically excited state Theoretical study Hydrocarbons Density functional method Magnetic properties Geometrical structure Electronic structure Organic compounds
- Keyword (es)
- Compuesto jaula Deslocalización electrónica Estado electrónico excitado Estructura geométrica
- 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) / 001B30A15E Density-functional theory
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 16535587
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/ja046740f 
https://dx.doi.org/10.1021/ja046740f
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