A theoretical and experimental scale of aromaticity. The first nucleus-independent chemical shifts (NICS) study of the dimethyldihydropyrene nucleus
- Author
- WILLIAMS, Richard Vaughan1 ; ARMANTROUT, John R1 ; TWAMLEY, Brendan1 ; MITCHELL, Reginald H2 ; WARD, Timothy R2 ; BANDYOPADHYAY, Subhajit2
[1] Department of Chemistry, University of Idaho, PO Box 442343, Moscow, Idaho 83844-2343, United States
[2] Department of Chemistry, University of Victoria, PO Box 3065, Victoria, BC, V8W 3V6, Canada - Source
Journal of the American Chemical Society. 2002, Vol 124, Num 45, pp 13495-13505, 11 p
- 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)
- Calcul Hartree Fock Calcul ab initio Calcul orbitale atomique Carbone 13 Composé aromatique polycyclique Distribution charge électronique Déplacement chimique Etude expérimentale Etude théorique Méthode corrélation Paramètre RMN Pyrène dérivé Spectrométrie RMN Structure électronique Composé organique
- Keyword (en)
- Hartree-Fock calculations Ab initio calculations Atomic orbital calculations Carbon 13 Polycyclic aromatic compound Electron charge distribution Chemical shift Experimental study Theoretical study Correlation methods NMR parameter Pyrene derivatives NMR spectroscopy Electronic structure Organic compounds
- Keyword (es)
- Compuesto aromático policíclico Distribución carga electrónica Parámetro RMN Pireno derivado
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30C Molecular properties and interactions with photons / 001B30C25 Nuclear resonance and relaxation
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 14008848
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/ja020595t 
https://dx.doi.org/10.1021/ja020595t
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