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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
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article
On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations
Abstract
This work presents a new approach to predict thermal stability of nitroaromatic compounds based on quantum chemical calculations and on quantitative structure-property relationship (QSPR) methods. The data set consists of 22 nitroaromatic compounds of known decomposition enthalpy (taken as a macroscopic property related to explosibility) obtained from differential scanning calorimetry. Geometric, electronic and energetic descriptors have been selected and computed using density functional theory (DFT) calculation to describe the 22 molecules. First approach consisted in looking at their linear correlations with the experimental decomposition enthalpy. Molecular weight, electrophilicity index, electron affinity and oxygen balance appeared as the most correlated descriptors (respectively R2 = 0.76, 0.75, 0.71 and 0.64). Then multilinear regression was computed with these descriptors. The obtained model is a six-parameter equation containing descriptors all issued from quantum chemical calculations. The prediction is satisfactory with a correlation coefficient R2 of 0.91 and a predictivity coefficient R2(cv) of 0.84 using a cross validation method.