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Enthalpies of formation and lattice enthalpies of alkaline metal acetates
Thermochimica Acta, 2005Abstract The standard (p° = 0.1 MPa) molar enthalpies of formation in the crystalline state of the alkaline metal acetates CH3COOM (M = Li, Na, K, Rb, Cs), at T = 298.15 K, were determined by reaction-solution calorimetry as: Δ f H m ° ( C H 3 COOLi , cr ) = − ( 741.40 ± 0.95 ) kJ mol−1, Δ f H m ° (
Ana I. Aleixo +3 more
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The standard molar enthalpy of formation of HfMo2O8
Journal of Alloys and Compounds, 1995The molar enthalpies of solution of HfMo2O8, Mo and HfF4 in (10 mol HF(aq) + 4.41 mol H2O2(aq)) dm−3 have been measured using an isoperibol type calorimeter. From these results and other auxiliary data, the standard molar enthalpy of formation of HfMo2O8(S) has been calculated to be ΔfHm(298.15K) = −2605.8 ± 5.9kJ mol−1.
S.R. Bharadwaj +5 more
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On the enthalpy of formation of thiophene
Theoretical Chemistry Accounts, 2010Thiophene is an important contaminant of petroleum-derived fuels, and it also plays an important role in molecular electronics. We have calculated the enthalpy of formation of thiophene employing the CCSD(T) methodology and the cc-pV(X + d)ZX = T,Q,5 basis sets.
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Enthalpies of formation from B3LYP calculations
Journal of Computational Chemistry, 2004AbstractWe have calculated the geometries, energies, and normal vibrations of 845 compounds containing the elements H, C, N, O, F, Al, Si, P, S, and Cl using hybrid density functional theory in order to investigate the accuracy of atom‐additive schemes for predicting enthalpies of formation at 298 K.
Paul Winget, Timothy Clark
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Accurate prediction of the enthalpies of formation for xanthophylls
Journal of Computational Chemistry, 2011AbstractThis study investigates the applications of computational approaches in the prediction of enthalpies of formation (ΔHf) for C‐, H‐, and O‐containing compounds. Molecular mechanics (MM4) molecular mechanics method, density functional theory (DFT) combined with the atomic equivalent (AE) and group equivalent (GE) schemes, and DFT‐based ...
Jenn-Huei Lii +2 more
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The standard molar enthalpy of formation of ZrTe3O8
The Journal of Chemical Thermodynamics, 1995Abstract The molar enthalpies of solution of HfTe 3 O 8 , TeO 2 and HfF 4 in 10 mol dm −3 HF(aq) have been measured using an isoperibol-type calorimeter. From these results and other auxiliary data, the standard molar enthalpy of formation of HfTe 3 O 8 (s) has been calculated to be Δ f H m 0 (298.15 K) = −2129.1 ± 10.1 kJ mol −1 .
S.R. Bharadwaj +5 more
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Enthalpies of Formation of Hydrazine and Its Derivatives
The Journal of Physical Chemistry A, 2017Enthalpies of formation, ΔfH298°, in both the gas and condensed phase, and enthalpies of sublimation or vaporization have been estimated for hydrazine, NH2NH2, and its 36 various derivatives using quantum chemical calculations. The composite G4 method has been used along with isodesmic reaction schemes to derive a set of self-consistent high-accuracy ...
Olga V. Dorofeeva +2 more
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Size-Dependent Formation Enthalpy of Nanocompounds
The Journal of Physical Chemistry B, 2005A quantitative thermodynamic model for the size-dependent formation enthalpy of nanocompounds is proposed. The model reveals that the thermal stability of nanocompounds decreases because of the size dependence of formation enthalpy when the size of these nanostructures decreases.
Liang, L.H., Yang, G.W., Li, B.
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On the formation enthalpy of metallic dimers
Journal of Physics B: Atomic and Molecular Physics, 1979It is demonstrated that there is a relation between the dissociation enthalpies of homonuclear diatomic metallic molecules, D0, the heat of vaporisation of the metals in the condensed phase, Delta Hvap0, and the surface energy of the pure solid metals, gamma s0. For the majority of metallic elements the three quantities are linearly interrelated. There
A R Miedema, K A Gingerich
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Enthalpies of formation of RNi5 compounds
Inorganica Chimica Acta, 1984Abstract The RNi5 compounds (with R = La, Ce, Pr, Sm, Y) crystallize in the hexagonal CaCu5 type structure. This close packed stacking is characterized by a cell parameter directly related to the R and Ni atomic radii, , and by the c parameter which depends almost entirely on the Ni atomic radius, c = The a lattice parameter variation inside ...
C. Colinet, A. Pasturel
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