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Biomass-derived platform chemicals: thermodynamic studies on the conversion of 5-hydroxymethylfurfural into bulk intermediates / Sergey P. Verevkin in Industrial & engineering chemistry research, Vol. 48 N° 22 (Novembre 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 22 (Novembre 2009) . - pp. 10087–10093 Titre : Biomass-derived platform chemicals: thermodynamic studies on the conversion of 5-hydroxymethylfurfural into bulk intermediates Type de document : texte imprimé Auteurs : Sergey P. Verevkin, Auteur ; Vladimir N. Emel’yanenko, Auteur ; Elena N. Stepurko, Auteur Année de publication : 2010 Article en page(s) : pp. 10087–10093 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : 5-hydroxymethylfurfural  Bulk  intermediates Résumé : This work was undertaken to obtain new thermochemical data for 5-hydroxymethylfurfural (HMF) and parent compounds. The standard molar enthalpy of formation in the gaseous state of HMF was obtained from combustion calorimetry, differential scanning calorimetry (DSC), and measurements of the temperature dependence of the vapor pressure by the transpiration method. To verify the experimental data, ab initio calculations of all compounds were performed. Enthalpies of formation derived from the G3MP2 method are in an excellent agreement with the experimental results. A weak hydrogen bond in HMF was revealed using ab initio methods. Thermodynamic analysis of the transformation of HMF to the bulk intermediates according to hydrogenation and oxidation pathways has revealed a very high feasibility of these reactions, with equilibrium constants that are completely shifted to the desired reaction products even at 298 K. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901012g [article] Biomass-derived platform chemicals: thermodynamic studies on the conversion of 5-hydroxymethylfurfural into bulk intermediates [texte imprimé] / Sergey P. Verevkin, Auteur ; Vladimir N. Emel’yanenko, Auteur ; Elena N. Stepurko, Auteur . - 2010 . - pp. 10087–10093. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 22 (Novembre 2009) . - pp. 10087–10093 Mots-clés : 5-hydroxymethylfurfural  Bulk  intermediates Résumé : This work was undertaken to obtain new thermochemical data for 5-hydroxymethylfurfural (HMF) and parent compounds. The standard molar enthalpy of formation in the gaseous state of HMF was obtained from combustion calorimetry, differential scanning calorimetry (DSC), and measurements of the temperature dependence of the vapor pressure by the transpiration method. To verify the experimental data, ab initio calculations of all compounds were performed. Enthalpies of formation derived from the G3MP2 method are in an excellent agreement with the experimental results. A weak hydrogen bond in HMF was revealed using ab initio methods. Thermodynamic analysis of the transformation of HMF to the bulk intermediates according to hydrogenation and oxidation pathways has revealed a very high feasibility of these reactions, with equilibrium constants that are completely shifted to the desired reaction products even at 298 K. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901012g

Liquid organic hydrogen carriers / Sergey P. Verevkin in Industrial & engineering chemistry research, Vol. 51 N° 37 (Septembre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 37 (Septembre 2012) . - pp. 12150–12153 Titre : Liquid organic hydrogen carriers : An upcoming alternative to conventional technologies. thermochemical studies. Type de document : texte imprimé Auteurs : Sergey P. Verevkin, Auteur ; Vladimir N. Emel’yanenko, Auteur ; Andreas Heintz, Auteur Année de publication : 2012 Article en page(s) : pp. 12150–12153 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Hydrogen  Thermochemical Résumé : A system based on the catalytic hydrogenation/dehydrogenation reactions of N-ethylcarbazole is one of the most promising as the new class of the liquid organic hydrogen carrier (LOHC) compounds. Enthalpy of formation of the liquid dodecahydro-N-ethylcarbazole (fully hydrogenated N-ethylcarbazole) was measured using combustion calorimetry. Vaporization enthalpy for this compound was derived from vapor pressure–temperature dependence measured by transpiration. The enthalpy of formation of the gaseous dodecahydro-N-ethylcarbazole was derived and validated with the high-level quantum chemical calculation. Vapor pressures of the liquid N-ethylcarbazole (0.0008 bar) and dodecahydro-N-ethylcarbazole (0.01 bar) at a practical and relevant temperature (400 K) were assessed from the new experimental data. It has turned out that these vapor pressures were low enough to fulfill the basic requirement for an LOHC. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301898m [article] Liquid organic hydrogen carriers : An upcoming alternative to conventional technologies. thermochemical studies. [texte imprimé] / Sergey P. Verevkin, Auteur ; Vladimir N. Emel’yanenko, Auteur ; Andreas Heintz, Auteur . - 2012 . - pp. 12150–12153. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 37 (Septembre 2012) . - pp. 12150–12153 Mots-clés : Hydrogen  Thermochemical Résumé : A system based on the catalytic hydrogenation/dehydrogenation reactions of N-ethylcarbazole is one of the most promising as the new class of the liquid organic hydrogen carrier (LOHC) compounds. Enthalpy of formation of the liquid dodecahydro-N-ethylcarbazole (fully hydrogenated N-ethylcarbazole) was measured using combustion calorimetry. Vaporization enthalpy for this compound was derived from vapor pressure–temperature dependence measured by transpiration. The enthalpy of formation of the gaseous dodecahydro-N-ethylcarbazole was derived and validated with the high-level quantum chemical calculation. Vapor pressures of the liquid N-ethylcarbazole (0.0008 bar) and dodecahydro-N-ethylcarbazole (0.01 bar) at a practical and relevant temperature (400 K) were assessed from the new experimental data. It has turned out that these vapor pressures were low enough to fulfill the basic requirement for an LOHC. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301898m

Re-investigation and data assessment of the isomerization and 2,2′-cyclization of stilbenes and azobenzenes / Heiko K. Cammenga in Industrial & engineering chemistry research, Vol. 48 N° 22 (Novembre 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 22 (Novembre 2009) . - pp. 10120–10128 Titre : Re-investigation and data assessment of the isomerization and 2,2′-cyclization of stilbenes and azobenzenes Type de document : texte imprimé Auteurs : Heiko K. Cammenga, Auteur ; Vladimir N. Emel’yanenko, Auteur ; Sergey P. Verevkin, Auteur Année de publication : 2010 Article en page(s) : pp. 10120–10128 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Azobenzenes  StilbenesCis/trans-isomerization Résumé : The energetics and kinetics of the thermal and photochemical cis/trans-isomerization of azobenzenes and stilbenes are of fundamental interest to physical organic chemistry, because they may serve as “reference reactions” for the various theoretical and computational methods. The same applies to the 2,2′-cyclization of these compounds to benzo(c)cinnolines and phenanthrenes. Although many investigations have been devoted to this topic, a wide variety of energetic data for these fundamental processes can be found in the literature. This paper presents both a compilation and assessment of all data hitherto published and a consistent data redetermination for these fundamental processes. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900800q [article] Re-investigation and data assessment of the isomerization and 2,2′-cyclization of stilbenes and azobenzenes [texte imprimé] / Heiko K. Cammenga, Auteur ; Vladimir N. Emel’yanenko, Auteur ; Sergey P. Verevkin, Auteur . - 2010 . - pp. 10120–10128. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 22 (Novembre 2009) . - pp. 10120–10128 Mots-clés : Azobenzenes  StilbenesCis/trans-isomerization Résumé : The energetics and kinetics of the thermal and photochemical cis/trans-isomerization of azobenzenes and stilbenes are of fundamental interest to physical organic chemistry, because they may serve as “reference reactions” for the various theoretical and computational methods. The same applies to the 2,2′-cyclization of these compounds to benzo(c)cinnolines and phenanthrenes. Although many investigations have been devoted to this topic, a wide variety of energetic data for these fundamental processes can be found in the literature. This paper presents both a compilation and assessment of all data hitherto published and a consistent data redetermination for these fundamental processes. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900800q