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Computational study on reaction enthalpies of urethane‐forming reactions
Polymer Engineering & Science, 2015Computational calculations were performed on urethane‐forming reactions using Gaussian 09 software (i.e. molecular modeling) toward the goal of providing thermodynamic parameters. Total electronic and thermal enthalpies and zero‐point vibrational energies of reactants and products were computed by the software and then reaction enthalpies were ...
Yusheng Zhao, Galen J. Suppes
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Enthalpies of reaction of pentaammineruthenium(II) complexes
Inorganic Chemistry, 1984Enthalpies pour la substitution par acetonitrile imidazole, pyridine, thiodiethanol, pyrazine, DMSO ...
James F. Wishart +3 more
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Prediction of the overall enthalpy of CO2 absorption in aqueous amine systems from experimentally determined reaction enthalpies [PDF]
Energy Procedia, 2011 The enthalpy of CO2 absorption into a selection of different amine systems has been calculated, based on the measured enthalpy values and calculated CO2 dissolution values.
Marcel Maeder +2 more
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Proportionality between the extent of reaction and enthalpy
Thermochimica Acta, 1992The determination of kinetic parameters from thermal analysis studies (differential thermal analysis and differential scanning calorimetry) involves numerous assumptions. Seldom are these stated explicitly and hardly ever are they investigated. In this paper we are concerned with the assumption of a direct proportionality between the extent of reaction
E.L. Charsley +2 more
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Enthalpy of reaction of thorium(IV) with oxalate
Journal of Radioanalytical and Nuclear Chemistry Letters, 1991We have employed titration calorimetry to investigate the aqueous solution chemistry of the Th(IV) + oxalate coordination system. The enthalpies of formation of the two oxalic acid species and the first Th-oxalate complex have been measured at an ionic strength I=1.0M and temperature t=25°C.
J. M. Beiriger, P. M. Grant
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Enthalpy and Entropy in Ring Closure Reactions
Bioorganic Chemistry, 1998Abstract The strain and entropy effects of the lactone formation from ω-bromoalkane-carboxylate ions in ring sizes 3 to 23 is reevaluated. We find that Δ H ‡ is the largest contributor to the observed rates (Δ G ‡ ) for ring sizes 3 to 6, while − T Δ S ‡ has little influence, − T Δ S ‡ has more effect on the observed rates for ring sizes 8 and ...
Felice C. Lightstone, Thomas C. Bruice
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Reaction enthalpies of Cu2ZnSnSe4 synthesis in KI
Journal of Thermal Analysis and Calorimetry, 2015The phase transitions and chemical reactions in the formation process of Cu2ZnSnSe4 (CZTSe) from CuSe, SnSe, and ZnSe in the presence of KI were studied using the DTA method for the determination of thermal effects. XRD and Raman spectroscopy were performed for the phase analysis in samples after heating them for prolonged time to several degrees of ...
Inga Leinemann +7 more
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CEoS aid in evaluation of enthalpy of reaction
Chemical Engineering and Processing: Process Intensification, 2006Abstract A method to evaluate the enthalpy of reaction aided by cubic equations of state was developed. The method is based on its definition, as the stoichiometric combination of partial molar enthalpies of every compound involved in the reaction.
J.O. Marroquín de la Rosa +3 more
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The Effect of Reaction Enthalpy on the Progress of a Metamorphic Reaction
1985Factors potentially controlling the rate of a metamorphic reaction are the rate of nucleation, the rate of incorporation of ions into the new mineral at an interface, the rate of diffusion to or away from the interface, and the heat flow required to counteract the reaction enthalpy.
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