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The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines

Author
YANG, W1 ; MORTIER, W. J
[1] Univ. North Carolina, dep. chemistry, Chapel Hill NC 27514, United States
Source

Journal of the American Chemical Society. 1986, Vol 108, Num 19, pp 5708-5711 ; ref : dissem

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)
Affinité protonique Alkylamine Basicité Composé organique Dimension base Distribution charge électronique Electronégativité Etude théorique Méthode ab initio Orbitale frontière Orbitale gaussienne Méthode égalisation électronégativité
Keyword (en)
Proton affinity Alkylamine Alkalinity Organic compounds Basis set size Electron charge distribution Electronegativity Theoretical study Ab initio method Frontier orbital Gaussian orbital
Keyword (es)
Afinidad protónica Alquilamina Alcalinidad Compuesto organico Dimensión base Distribucion de la carga electronica Electronegatividad Estudio teórico Método ab initio Orbital frontera Orbital gaussiano
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) / 001B30A15A Ab initio calculations

Discipline
Atomic and molecular physics
Origin
Inist-CNRS
Database
PASCAL
INIST identifier
8219568

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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