SCRF study of the conformational equilibrium of chorismate in water
- Author
- MADURGA, Sergio1 ; VILASECA, Eudald1
[1] Departament de Química Física i Centre de Recerca en Química Teôrica, Facultat de Química, Universitat de Barcelona, Martí i Franquès 1, 08028-Barcelona, Catalunya, Spain - Source
PCCP. Physical chemistry chemical physics (Print). 2001, Vol 3, Num 17, pp 3548-3554 ; ref : 22 ref
- Publisher
- Royal Society of Chemistry, Cambridge
- Publication country
- United Kingdom
- Document type
- Article
- Language
- English
- Keyword (fr)
- Calcul ab initio Carboxylate Composé cyclique insaturé Composé organique Corrélation électronique Dianion organique Equilibre conformationnel Etude théorique Partition Moller Plesset Phase gazeuse Solution chimique Solvatation Structure moléculaire Cyclohexa-1,5-diènecarboxylate(4-hydroxy-3-[1-(carboxylato)vinyloxy]) Energie relative
- Keyword (en)
- Ab initio calculations Carboxylates Unsaturated cyclic compound Organic compounds Electron correlations Organic dianion Conformational equilibrium Theoretical study Moller Plesset partition Gas phase Chemical solution Solvation Molecular structure
- Keyword (es)
- Compuesto cíclico insaturado Dianión orgánico Equilibrio conformacional Partición Moller Plesset Solución química
- 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
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A25 Electron correlation calculations for atoms and molecules / 001B30A25Q Electron-correlation calculations for polyatomic molecules
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30C Molecular properties and interactions with photons / 001B30C15 Properties of molecules and molecular ions / 001B30C15B General molecular conformation and symmetry; stereochemistry
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 14124123
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
10.1039/b104108h 
https://dx.doi.org/10.1039/b104108h
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