11 research outputs found
Platinum group metals as catalysts in enantioselective 1-phenyl-1,2-propandione hydrogenation
No full textDifferent γ-Al2O3 supported Ir, Pd, Ru, Rh and Pt catalysts were tested in enantioselective 1-phenylpropane-1,2-dione hydrogenation using cinchona alkaloid modifiers. Activity and enantioselectivity over Ir and Ru catalysts were low. Pd catalyst was active in the hydrogenation of 1-phenylpropane-1,2-dione, however, the enantioselectivity over this catalyst was almost negligible. Over Pd hydrogenation proceeded mainly via hydrogenation of the C1O1 carbonyl group, which is attached to the phenyl ring. Hydrogenation over Pd did not proceed in the second hydrogenation step via an enol form as found for ethyl pyruvate hydrogenation over Pd. The structure-selectivity relationship and solvent effects are similar over Pt and Rh in the first hydrogenation step. However, in the second hydrogenation step of hydroxyketones to diols large mechanistical differences between Pt and Rh were observed. Although the activity over Rh catalysts was lower than over Pt after optimization the best result obtained with Rh/γ-Al2O 3 (5754 Lancaster) was 60% ee in toluene at maximum yield of 28%, which makes Rh a promising metal for enantioselective hydrogenation
New catalysts modifiers for 1-phenylpropane-1,2-dione, ethyl piruvate and tiglic acid hydrogenation over Pt/Al2O3 and Pd/Al2O3 catalysts
No full text
A Theoretical Approach to Explain Selectivity in Complex Heterogeneous Catalytic Reactions
No full textCatalyst selection and solvent effects in the enantioselective hydrogenation of 1-phenyl-1,2-propanedione
No full text23-P-25 - Synthesis and characterization of mesoporous Pt-MCM-41 and its application in enantioselective hydrogenation of 1-phenyl-1,2-propanedione
No full textComparison Among Composite Methods On The Calculation Of Proton And Electron Affinities In Molecular Systems [comparação Entre Métodos Compostos No Cálculo De Afinidades Por Próton E Elétron Em Sistemas Moleculares]
No full textThe CBS-4M, CBS-QB3, G2, G2(MP2), G3 and G3(MP2) model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good considering the uncertainty in the experimental data. A comparison among the six theories using statistical analysis (average value, standard deviation and root-mean-square) showed a better performance of CBS-QB3 to obtain these properties.331195202Curtiss, L.A., Raghavachari, K., Truks, G.W., Pople, A.J., (1991) J. Chem. Phys., 94, p. 7221Curtiss, L.A., Raghavachari, K., Pople, A.J., (1993) J. Chem. Phys., 98, p. 1293Curtiss, L.A., Raghavachari, K., Redfern, P.C., Rassolov, V., Pople, A.J., (1998) J. Chem. Phys., 109, p. 7764Curtiss, L.A., Redfern, P.C., Raghavachari, K., Rassolov, V., Pople, A.J., (1999) J. Chem. Phys., 110, p. 4703Montgomery Jr., J.A., Frisch, M.J., Ochterski, J.W., Petersson, G.A., (1999) J. Chem. 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Production Of Butanol And Other High Valued Chemicals Using Ethanol As Feedstock Integrated To A First And Second Generation Sugarcane Distillery
No full textProduction of chemicals and second generation ethanol from lignocellulosic material integrated to first generation sugarcane biorefineries presents potential for industrial implementation, since significant part of the infrastructure may be shared between both first and second generation plants. Additionally, chemicals from renewable resources have attracted increasing attention, mainly for their market prices (usually higher than commodities as biofuels) and potential for replacing oil-based products used as feedstock in the chemical industry. The production of chemicals through the alcoholchemistry route uses catalysts to convert ethanol into desired products according to catalysts activity and selectivity. One of the possibilities in the alcoholchemistry route is to use ethanol to produce n-butanol that can be sold as feedstock for the chemical industry and as drop-in biofuel for gasoline powered engines. Due to catalyst selectivity, this process generates also other chemicals, which can be purified to be sold as feedstock for the chemical industry. Previous studies have pointed out that the use of ethanol in a biorefinery to produce n-butanol presents good economic and environmental impacts. Nevertheless, results obtained for the economic return of the n-butanol biorefinery compared to autonomous ethanol plants were very similar, which can be unattractive for investors dealing with the high risks involved in a novel biorefinery process. In this work, the possibility of enhancing the financial and environmental impacts of n-butanol and other high value chemicals production integrated to a second generation sugarcane biorefinery is explored. Computer simulation is used to quantify the influence of technical parameters, including down-stream operations required to separate coproducts, adding value to the mix of products and commercial flexibility. Risk analysis is used to evaluate uncertain parameters such as the investments in n-butanol and second generation ethanol plants and the market prices assumed for the new products. Results obtained show that production of n-butanol and other high valued chemicals integrated to a first and second generation sugarcane biorefinery could be an economically and environmentally attractive alternative. However, the financial risk involved is high and hugely dependent on the selling prices of the new products of the portfolio investigated in this work, mainly n-butanol. Copyright © 2014,AIDIC Servizi S.r.l.37805810Biorefinery (VSB): 2011 Report. Campinas, São Paulo: Brazilian Bioethanol Science and Technology Laboratory (CTBE), Technological Assessment Program (PAT), Internal Report. <goo.gl/x1Ach. 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CGEE, BrasíliaChistyakov, A.V., Murzin, V.Y., Gubanov, M.A., Tsodikov, M.V., Pd-zn containing catalysts for ethanol conversion towards hydrocarbons (2013) Chemical Engineering Transactions, (32), pp. 619-624. , DOI: 10.3303/CET1332104Dias, M.O.S., Junqueira, T.L., Cavalett, O., Cunha, M.P., Jesus, C.D.F., Rossell, C.E.V., Maciel Filho, R., Bonomi, A., Integrated versus stand-Alone second generation ethanol production from sugarcane bagasse and trash (2012) Bioresour. Technol, (103), pp. 152-161Dias, M.O.S., Pereira, L.G., Junqueira, T.L., Pavanello, L.G., Chagas, M.F., Cavalett, O., Maciel Filho, R., Bonomi, A., Butanol production in a sugarcane biorefinery using ethanol as feedstock -part i: Integration to a first generation sugarcane distillery (2013) Accepted for publication in the Journal of Chemical Engineering Research and Design -Special Issue: Green ProcessesDias, M.O.S., Junqueira, T.L., Cavalett, O., Cunha, M.P., Jesus, C.D.F., Mantelatto, P.E., Rossell, C.E.V., Bonomi, A., Cogeneration in integrated first and second generation ethanol from sugarcane (2013) Chem. Eng. Res. Des, , DOI: 10.1016/j.cherd.2013.05.009Downson, G.R.M., Haddow, M.F., Lee, J., Wingad, R.L., Wass, D.F., Catalytic conversion of ethanol into an advanced biofuel: Unprecedented selectivity for n-butanol (2013) Angew. Chem. Int, (52), pp. 9005-9008(2013) Company of Research on Energy. 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Butanol Production In A Sugarcane Biorefinery Using Ethanol As Feedstock. Part Ii: Integration To A Second Generation Sugarcane Distillery
No full textProduction of second generation ethanol and other added value chemicals from sugarcane bagasse and straw integrated to first generation sugarcane biorefineries presents large potential for industrial implementation, since part of the infrastructure where first generation ethanol is produced may be shared between both plants. In this context, butanol from renewable resources has attracted increasing interest, mostly for its use as a drop in liquid biofuel for transportation, since its energy density is greater than that of ethanol, but also for its use as feedstock in the chemical industry. In this paper, vapor-phase catalytic production of butanol from first and second generation ethanol in a sugarcane biorefinery was assessed, using data available from the literature. The objective is to evaluate the potential of butanol either as fuel or feedstock for industry, taking into account economical/environmental issues through computer simulation. The results obtained show that, although promising, butanol sold as chemical has a limited market and as fuel presents economic constraints. In addition, investments on the butanol conversion plant could be an obstacle to its practical implementation. Nevertheless, environmental assessment pointed out advantages of its use as fuel for road transportation, if compared with gasoline in terms of global environmental impacts such as global warming. © 2014 The Institution of Chemical Engineers.92814521462(2013) Cost-saving measure to upgrade ethanol to butanol - a better alternative to gasoline, , http://to.ly/l7QZ, Available online at: (accessed 04.19.13), ACSAlvarado-Morales, M., Terra, J., Gernaey, K.V., Woodley, J.M., Gani, R., Biorefining: computer aided tools for sustainable design and analysis of bioethanol production (2009) Chem. Eng. Res. Des., 87, pp. 1171-1183(2009) Brazilian Water Agency. 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