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Use of semiempirical AM1 calculations for the prediction of proton electron spin resonance spectra

Author
NELSEN, S. F1
[1] Univ. Wisconsin, dep. chemistry, Madison WI 53706, United States
Source

Perkin transactions. 2. 1988, Num 6, pp 1005-1008 ; ref : 11 ref

CODEN
JCPKBH
ISSN
0300-9580
Scientific domain
Organic chemistry; Atomic molecular physics
Publisher
Royal Society of Chemistry, Cambridge
Publication country
United Kingdom
Document type
Article
Language
English
Keyword (fr)
Aldéhyde Composé aliphatique Composé minéral Composé organique Constante couplage hyperfin Densité spin Etude théorique Molécule diatomique Molécule triatomique Radical libre organique anionique Radical libre organique cationique Radical libre Spectre RPE Température Théorie Hartree Fock sans contrainte Biacétyle anion Ethyle Isopropyle Méthode AM1 Méthyle Propanal anion t-Butyle
Keyword (en)
Aldehyde Aliphatic compound Inorganic compound Organic compounds Hyperfine coupling constant Spin density Theoretical study Diatomic molecule Triatomic molecule Organic radical anion Organic radical cation Free radical AM1 method EPR spectrum Temperature Unrestricted Hartree Fock theory
Keyword (es)
Aldehído Compuesto alifático Compuesto inorgánico Compuesto orgánico Constante acoplamiento hiperfino Densidad spin Estudio teórico Molécula diatómica Molécula triatómica Radical libre orgánico aniónico Radical libre orgánico catiónico Radical libre Espectro RPE Temperatura Teoría Hartree Fock libre
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)

Discipline
Atomic and molecular physics
Origin
Inist-CNRS
Database
PASCAL
INIST identifier
7253787

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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