Standard formation enthalpies of gas phase molecular complexes derived by taking into account the heat capacity difference of the gas phase dissociation processes: Experimental tensimetry data revisited

2020 ◽  
Vol 686 ◽  
pp. 178571
Author(s):  
E.I. Davydova ◽  
Yu.V. Kondrat’ev ◽  
A.S. Lisovenko ◽  
A.V. Pomogaeva ◽  
T.N. Sevastianova ◽  
...  
Keyword(s):  
Heat Capacity ◽  
Gas Phase ◽  
Molecular Complexes ◽  
Formation Enthalpies ◽  
Gas Phase Dissociation

scholarly journals Unknown Knowns: Case Studies in Uncertainties in the Computation of Thermochemical Parameters

2020 ◽  
Author(s):  
John Simmie
Keyword(s):  
Heat Capacity ◽  
Gas Phase ◽  
Basis Set ◽  
Statistical Thermodynamic ◽  
Vibrational Modes ◽  
Heavy Atoms ◽  
New Methods ◽  
Formation Enthalpies ◽  
Thermochemical Parameters

<div>Both the computation of, and the uncertainties associated, with gas-phase molar formation enthalpies are now quite well established for systems comprised of tens of ‘heavy’ atoms chosen from the commonest elements. The same cannot be said for derived thermochemical quantities such as entropy, heat capacity and an enthalpy function. Whilst the application of well known statistical thermodynamic relations is mostly understood, the determination of the uncertainty with which such values can be obtained has been little studied — apart, that is, for a general protocol devised by Goldsmith et al. [J. Phys. Chem. A, 2012, 116, 9033–9057]. Specific examples from that work are explored here and it is shown that their estimates are overly pessimistic. It is also evident that for some species the calculated thermochemical parameters show very little variation with either the level of theory, or basis set, or treatment of vibrational modes — this renders the inclusion of such species in databases designed to validate new methods of limited value.<br></div>

scholarly journals Unknown Knowns: Case Studies in Uncertainties in the Computation of Thermochemical Parameters

2020 ◽  
Author(s):  
John Simmie
Keyword(s):  
Heat Capacity ◽  
Gas Phase ◽  
Basis Set ◽  
Statistical Thermodynamic ◽  
Vibrational Modes ◽  
Heavy Atoms ◽  
New Methods ◽  
Formation Enthalpies ◽  
Thermochemical Parameters

<div>Both the computation of, and the uncertainties associated, with gas-phase molar formation enthalpies are now quite well established for systems comprised of tens of ‘heavy’ atoms chosen from the commonest elements. The same cannot be said for derived thermochemical quantities such as entropy, heat capacity and an enthalpy function. Whilst the application of well known statistical thermodynamic relations is mostly understood, the determination of the uncertainty with which such values can be obtained has been little studied — apart, that is, for a general protocol devised by Goldsmith et al. [J. Phys. Chem. A, 2012, 116, 9033–9057]. Specific examples from that work are explored here and it is shown that their estimates are overly pessimistic. It is also evident that for some species the calculated thermochemical parameters show very little variation with either the level of theory, or basis set, or treatment of vibrational modes — this renders the inclusion of such species in databases designed to validate new methods of limited value.<br></div>

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Heavy Metals ◽  
Gas Phase ◽  
Phase Formation ◽  
Inorganic Compounds ◽  
Formation Enthalpy ◽  
Computational Time ◽  
Gas Formation ◽  
Formation Enthalpies ◽  
Knudsen Effusion Mass Spectrometry ◽  
Semi Empirical

<p>In the present work, are calculated the gas formation enthalpies (SE; PM3 and PM6) for tin borates: SnB<sub>2</sub>O<sub>4</sub><sup> </sup>and Sn<sub>2</sub>B<sub>2</sub>O<sub>5</sub>. The calculated values are compared with experimental ones, obtained by Knudsen effusion mass spectrometry [3]. It is shown that SE methods, besides their lower computational time consuming can, indeed, provide reliable gas phase formation enthalpy values for inorganic compounds containing heavy metals.</p>

Kinetic Resolution ofd,l-Amino Acids Based on Gas-Phase Dissociation of Copper(II) Complexes

1999 ◽  
Vol 71 (19) ◽  
pp. 4427-4429 ◽  
Author(s):  
W. Andy Tao ◽  
Duxi Zhang ◽  
Feng Wang ◽  
Peter D. Thomas ◽  
R. Graham Cooks
Keyword(s):  
Amino Acids ◽  
Gas Phase ◽  
Kinetic Resolution ◽  
Gas Phase Dissociation

Behavior of Isobaric Heat Capacity of Pentafluoroethane in the Gas Phase

2018 ◽  
Vol 63 (10) ◽  
pp. 3727-3732
Author(s):  
Atsushi Matsuguchi ◽  
Noboru Kagawa ◽  
Koichi Watanabe
Keyword(s):  
Heat Capacity ◽  
Gas Phase ◽  
Isobaric Heat Capacity

scholarly journals Thermodynamic properties of single crystals based on lithium tungstate by reaction and DSC calorimetry

2021 ◽  
Vol 2119 (1) ◽  
pp. 012140
Author(s):  
N I Matskevich ◽  
V N Shlegel ◽  
D A Samoshkin ◽  
S V Stankus ◽  
A N Semerikova ◽  
...  
Keyword(s):  
Heat Capacity ◽  
Temperature Gradient ◽  
Single Crystals ◽  
Czochralski Technique ◽  
Formation Enthalpies ◽  
Stabilization Energies ◽  
Mo Content ◽  
First Time ◽  
Lithium Tungstate ◽  
Dsc Calorimetry

Abstract For the first time, single crystals of undoped lithium tungstate and lithium tungstate doped by 1.25% molybdenum were grown by the low-temperature-gradient Czochralski technique. The standard formation enthalpies, lattices enthalpies, stabilization energies, and the heat capacity were determined in the temperature range of 320-997 K. The lattice enthalpy dependence on Mo content was constructed.

scholarly journals Ambulation of Incipient Proton during Gas-Phase Dissociation of Protonated Alkyl Dihydrocinnamates

2015 ◽  
Vol 80 (19) ◽  
pp. 9468-9479 ◽  
Author(s):  
Sihang Xu ◽  
Yong Zhang ◽  
Ramu Errabelli ◽  
Athula B. Attygalle
Keyword(s):  
Gas Phase ◽  
Gas Phase Dissociation
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