Littérature scientifique sur le sujet « Solvants organiques – Synthèse (chimie) – Modèles mathématiques »
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Thèses sur le sujet "Solvants organiques – Synthèse (chimie) – Modèles mathématiques"
Moity, Laurianne. « Conception, modélisation et caractérisation de solvants agro-sourcés ». Electronic Thesis or Diss., Lille 1, 2013. http://www.theses.fr/2013LIL10075.
Texte intégralMany of the traditional organic solvents (halogenated compounds, aromatics, glycols ethers) are banned or about to be, as a result of the recent awareness of the environmental and health risks associated with their use. There is therefore an urgent need to find alternatives with good ESH (Environment, Safety and Health) profiles, preferably coming from renewable feedstock: the so-called biosolvents. In this work, these alternative solvents have been listed, modeled, and compared to classical organic ones to give a purely predictive landscape obtained thanks to the COSMO-RS approach. This tool can be used to help in finding substitution solutions and also highlights the needs for new biosolvents. A Computer-Assisted Organic Synthesis program, named GRASS, has been developed to help in the rational design of biosolvents from a bio-based building block (glycerol, itaconic acid, isosorbide, etc.) through industrially-relevant chemical transformations. Then, all the virtual derivatives generated have been sorted out thanks to property prediction models in order to select the most relevant ones. Biosolvents coming from glycerol and isosorbide (ethers, esters, acetals) have been selected, synthesized and experimentally evaluated as solvents considering their physico-chemical properties (m.p., b.p., d, η, stabilities to hydrolysis and to oxidation), their capacities to solubilise two agrochemicals, and their hydrotropic properties. These experimental data have then been compared to various prediction models
Dron, Paul Ionut. « Cyclopyridinophanes, capteurs moléculaires : synthèse, structure et propriétés électriques ». Littoral, 2007. http://www.theses.fr/2007DUNK0178.
Texte intégralThis thesis reports the synthesis of cyclo(bis-paraquat p-phenylene p-phenylene-carbonyle) tetrakis(hexapluorophosphate) (« CETEBOX »). This one exists in three tautomeric structures proved by NMR spectra, potentiometric titration and synthesis. Through its cycloimmonium ylide, in a [3+2] cycloaddition reaction, this compound furnishes a fluorescent cyclophane sensor. This sensor shows inclusion properties towards Volatile Organic Compounds. By a coupling reaction between the fluorescent indolizine sensor and 6-deoxy-6-amine-β-cyclodextrin a new dual cavity (β-cyclodextrine et cyclophane) fluorescent sensor is synthetized. All new structures reported in this thesis have been established by IR, RMN (1H-RMN, 13C-RMN, TOCSY, COSY, NOESY, HMQC). According to the molecular modeling methods (MM3, AM1, AM1-COSMO, B88LYPDFT), the found most stable conformers are in good agreement with the experiments. Using a bis(paraquat) salt a new Palladium multicavities complex has been synthetized. The electrical properties of the newly synthetized cyclopyridinophanes have been established by measurements of the electrical conductivity at different temperatures and frequencies. Two of them show very interesting properties concerning conversion of light energy into thermal energy
Moity, Laurianne. « Conception, modélisation et caractérisation de solvants agro-sourcés ». Thesis, Lille 1, 2013. http://www.theses.fr/2013LIL10075.
Texte intégralMany of the traditional organic solvents (halogenated compounds, aromatics, glycols ethers) are banned or about to be, as a result of the recent awareness of the environmental and health risks associated with their use. There is therefore an urgent need to find alternatives with good ESH (Environment, Safety and Health) profiles, preferably coming from renewable feedstock: the so-called biosolvents. In this work, these alternative solvents have been listed, modeled, and compared to classical organic ones to give a purely predictive landscape obtained thanks to the COSMO-RS approach. This tool can be used to help in finding substitution solutions and also highlights the needs for new biosolvents. A Computer-Assisted Organic Synthesis program, named GRASS, has been developed to help in the rational design of biosolvents from a bio-based building block (glycerol, itaconic acid, isosorbide, etc.) through industrially-relevant chemical transformations. Then, all the virtual derivatives generated have been sorted out thanks to property prediction models in order to select the most relevant ones. Biosolvents coming from glycerol and isosorbide (ethers, esters, acetals) have been selected, synthesized and experimentally evaluated as solvents considering their physico-chemical properties (m.p., b.p., d, η, stabilities to hydrolysis and to oxidation), their capacities to solubilise two agrochemicals, and their hydrotropic properties. These experimental data have then been compared to various prediction models
Gien, Olivier. « Modélisation de la synthèse organique multi-étapes. Développement d'outils informatiques d'aide à la conception de plans de synthèse ». Montpellier 2, 1998. http://www.theses.fr/1998MON20054.
Texte intégralJambaud, Pierre. « Le dialogue comme processus de résolution de problèmes : une application en chimie organique ». Montpellier 2, 1996. http://www.theses.fr/1996MON20278.
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