From 2-Hydroxypyridine to 4(3H)-Pyrimidinone: Computational Study on the Control of the Tautomeric Equilibrium
- Author
- GALVAO, Tiago L. P1 ; ROCHA, Inês M1 ; RIBEIRO DA SILVA, Maria D. M. C1 ; RIBEIRO DA SILVA, Manuel A. V1
[1] Centro de Investigação em Química, Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, 4169-007, Porto, Portugal - Source
The journal of physical chemistry. A. 2013, Vol 117, Num 47, pp 12668-12674, 7 p ; ref : 65 ref
- ISSN
- 1089-5639
- Scientific domain
- General chemistry, physical chemistry; Materials; Atomic molecular physics
- Publisher
- American Chemical Society, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Aromaticité Calcul ab initio Composé organique Corrélation électronique Déplacement chimique Dérivé de la pyridine Dérivé de la pyrimidine Etude théorique Hydroxyle Hétérocycle azote Liaison hydrogène intramoléculaire Partition Moller Plesset Structure résonnante Tautomérie cétoénolique Théorie quantique 3115A Pyridine-2-ol pyrimidone
- Keyword (en)
- Aromaticity Ab initio calculations Organic compounds Electron correlations Chemical shift Pyridine derivatives Pyrimidine derivatives Theoretical study Hydroxyl Nitrogen heterocycle Intramolecular hydrogen bond Moller Plesset partition Resonant structure Keto enol tautomerism Quantum theory
- Keyword (es)
- Aromaticidad Piridina derivado Pirimidina derivado Hidroxilo Heterociclo nitrógeno Enlace hidrógeno intramolecular Partición Moller Plesset Estructura resonante Tautomería ceto-enólica
- 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
- 28074315
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/jp410004x 
https://dx.doi.org/10.1021/jp410004x
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