Pathways for ring inversion in 9,10-dihydroanthracene, 9,10-dihydrophenanthrene, and 7,12-dihydropleiadene : combined molecular orbital and molecular mechanics study
- Author
- SYGULA, A; RABIDEAU, P. W
Louisiana state univ., dep. chemistry, Baton Rouge LA 70803, United States - Source
Journal of computational chemistry. 1992, Vol 13, Num 5, pp 633-639 ; ref : 25 ref
- CODEN
- JCCHDD
- ISSN
- 0192-8651
- Scientific domain
- Chemistry; Computer science; Atomic molecular physics
- Publisher
- Wiley, New York
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Barrière inversion Composé cyclique insaturé Composé organique Effet stérique Etat transition Etude théorique Hydrocarbure Inversion cycle Méthode AM1 Méthode champ force Méthode semiempirique Surface potentiel Anthracène(9,10-dihydro) Phénanthrène(9,10-dihydro) Pléiadène(7,12-dihydro)
- Keyword (en)
- Inversion barrier Unsaturated cyclic compound Organic compounds Steric effect Transition state Theoretical study Hydrocarbon Cycle inversion AM1 method Force field method Semiempirical method Potential surface
- Keyword (es)
- Barrera inversión Compuesto cíclico insaturado Compuesto orgánico Efecto estérico Estado transitorio Estudio teórico Hidrocarburo Inversión ciclo Método AM1 Método campo fuerza Método semiempírico Superficie potencial
- 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
- 5582813
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
10.1002/jcc.540130513 
https://dx.doi.org/10.1002/jcc.540130513
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