Rehybridization and π-orbital overlap in nonplanar conjugated organic molecules: π-orbital axis vector (POAV) analysis and three-dimensional Hückel molecular orbital (3D-HMO) theory
- Author
- HADDON, R. C1
[1] AT&T Bell Laboratories, Murray Hill NJ 07974, United States - Source
Journal of the American Chemical Society. 1987, Vol 109, Num 6, pp 1676-1685 ; ref : 78 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)
- Annulène Composé aromatique Composé organique Composé polycyclique Conformation Etude théorique Homoconjugaison Hybridation Hydrocarbure Intégrale recouvrement Méthode GVB Méthode Hückel Méthode vectorielle Propriété thermodynamique Structure électronique Coronène Diméthano-«1,6:8,13» [«14»] annulène Méthano-1,6 [«10»] annulène Pyrène(diéthyl-«10b,10c» dihydro-«10b,10c») Tricyclodécène
- Keyword (en)
- Annulene Aromatic compound Organic compounds Polycyclic compound Conformation Theoretical study Homoconjugation Hybridization Hydrocarbon Overlapping integral GVB method Hueckel method Vector method Thermodynamic properties Electronic structure
- Keyword (es)
- Anuleno Compuesto aromático Compuesto organico Compuesto policíclico Conformación Estudio teórico Homoconjugación Hibridación Hidrocarburo Integral recubrimiento Método GVB Método Huckel Método vectorial Propiedad termodinámica Estructura electrónica
- 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
- 7398081
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/ja00240a013 
https://dx.doi.org/10.1021/ja00240a013
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