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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Rotureau, Patricia
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (20/20 displayed)
- 2019Estimating the adsorption efficiency of sugar-based surfactants from QSPR modelscitations
- 2017Conformations of n-alkyl-α/β-D-glucopyranoside surfactants : Impact on molecular propertiescitations
- 2016Predictive models for amphiphilic properties of sugar-based surfactants
- 2015How to use QSPR type approaches to predict the properties of green chemicals
- 2015Data analysis of sugar-based surfactant properties : towards quantitative structure property relationships
- 2015Mixture descriptors toward the development of Quantitative Structure-Property Relationship models for the flash points of organic mixturescitations
- 2014Développement de modèles QSPR validés pour la prédiction de la stabilité thermique des peroxydes organiques
- 2013Predicting the physico-chemical properties of chemicals based on QSPR models
- 2013QSPR prediction of physico-chemical properties for REACHcitations
- 2013Prediction of thermal properties of organic peroxides using QSPR models
- 2012Global and local quantitative structure-property relationship models to predict the impact sensitivity of nitro compoundscitations
- 2012Development of validated QSPR models for impact sensitivity of nitroaliphatic compoundscitations
- 2011Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanismscitations
- 2010Excited state properties from ground state DFT descriptors : A QSPR approach for dyescitations
- 2010QSPR modeling of thermal stability of nitroaromatic compounds : DFT vs AM1 calculated descriptorscitations
- 2010Predicting explosibility properties of chemicals from quantitative structure-property relationshipscitations
- 2009On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculationscitations
- 2009Predicting explosibility properties of chemicals from quantitative structure-property relationships
- 2008Vers la prédiction des propriétés d’explosibilité des substances chimiques par les outils de la chimie quantique et les méthodes statistiques QSPR
- 2008Quantitative structure-property relationship studies for predicting explosibility of nitroaromatic compounds
Places of action
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article
Conformations of n-alkyl-α/β-D-glucopyranoside surfactants : Impact on molecular properties
Abstract
Sugar-based surfactants are amphiphilic compounds bearing a head group derived from sugar. Such surfactants represent a good alternative to petroleum-based surfactants, because they can be prepared from bioproducts and generally have a low toxicity. The conformational flexibility of sugars is well known and since they can form competitive intramolecular hydrogen bonding-like interactions, the most stable conformations are often non-trivial. Calculating molecular descriptors in the context of Quantitative Structure-Property Relationship (QSPR) studies require relevant conformations. To find such conformations and then develop QSPR models, in this study, we carried out a conformational analysis of two anomers, octyl α-d-glucopyranoside and octyl β-d-glucopyranoside, to exhibit the main conformational parameters of glucopyranosides and their influence on some quantum chemical molecular descriptors that could be used in QSPR models of surfactants. From a starting set of 26 conformations for each anomer, optimized at B3LYP/6-31+G(d, p) level of Density Functional Theory, three most significant conformations, common for both glucopyranosides, generated by changing a single dihedral angle, were highlighted as the most significant conformations. The influence of solvent modeled by an implicit solvation model on conformations was discussed. Moreover, the influence of conformations on calculated molecular properties (partial charges, polarisability, and dipole moment) was discussed, for n-alkyl α/β-d-glucopyranosides. It was shown that for the studied alkyl glucosides, the dipole moment is influenced by the choice of conformations, but that the polarisability and the partial charges are less so.