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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

Pacs
3325 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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