Selectivity of bis(calix[4]diquinone)_ionophores towards metal ions in solvent dimethylsulfoxide : A molecular mechanics and molecular dynamics study
- Author
- FELIX, Vitor1 2 ; DREW, Michael G. B1 ; WEBBER, Philip R. A3 ; BEER, Paul D3
[1] School of Chemistry, University of Reading, Whiteknights, Reading, Berks, RG6 6AD, United Kingdom
[2] Departamento de Quimica, CICECO, Universidade de Aveiro, 3810-193 Aveiro, Portugal
[3] Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR, United Kingdom - Source
PCCP. Physical chemistry chemical physics (Print). 2006, Vol 8, Num 4, pp 521-532, 12 p ; ref : 37 ref
- Publisher
- Royal Society of Chemistry, Cambridge
- Publication country
- United Kingdom
- Document type
- Article
- Language
- English
- Keyword (fr)
- Affinité Alkyle Analyse conformationnelle Arène Calcul Carbonyle Cavité Complexation Complexe Conformation Constante stabilité Energie libre Ether Ion métallique Ionophore Liaison Longueur liaison Macrocycle Métal alcalin Méthode dynamique moléculaire Méthyle sulfoxyde Oxygène Perturbation Phase gazeuse Simulation Sélectivité 3115Q Propriété thermodynamique
- Keyword (en)
- Affinity Alkyl Conformational analysis Arene Calculation Carbonyl Cavity Complexation Complexes Conformation Stability constant Free energy Ether Metal ion Ionophore Binding Bond length Macrocycle Alkali metal Molecular dynamics method Methyl sulfoxide Oxygen Perturbation Gas phase Simulation Selectivity Thermodynamic properties
- Keyword (es)
- Afinidad Alquilo Análisis conformacional Areno Cálculo Carbonilo Cavidad Complexación Complejo Conformación Constante estabilidad Energía libre Eter Ión metálico Ionóforo Enlace Longitud enlace Macrociclo Metal alcalino Método dinámico molecular Sulfóxido de dimetilo Oxígeno Perturbación Fase gaseosa Simulación Selectividad Propiedad termodinámica
- Classification
- Discipline
- General chemistry and physical chemistry
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 17469954
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/B510412B 
https://dx.doi.org/10.1039/B510412B
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