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- W2057756412 abstract "In atom-based thermochemistry (ABT), state functions are referenced to free atoms, as opposed to the thermochemical convention of referencing to elements in their standard state. The shift of the reference frame reveals previously unrecognized linear relationships between the standard atomization enthalpies ΔatHo(g) of gas-phase diatomic and triatomic molecules and ΔatHo(s) of the corresponding solids for large groups of materials. For 35 alkali and coinage-metal halides, as well as alkali metal hydrides, ΔatHo(s) = 1.1203 ΔatHo(g) + 167.0 kJ mol−1 is found; the standard error is SE = 16.0 kJ mol−1, and the correlation coefficient is R = 0.9946. The solid coinage-metal monohydrides, CuH(s), AgH(s), and AuH(s), are predicted to be unstable with respect to the formation from the metals and elemental hydrogen by an approximately constant standard enthalpy of formation, ΔfHo(s) ≈ +80 ± 20 kJ mol−1. Solid AuF is predicted to be marginally stable, having ΔfHo(s) = −60 ± 50 kJ mol−1 and standard a Gibbs energy of formation ΔfGo(s) ≈ −40 ± 50 kJ mol−1. Triatomic alkaline-earth dihalides MX2 obey a similar linear relationship. The combined data of altogether 51 materials obey the relationship ΔatHo(s) = 1.2593 ΔatHo(g) + 119.9 kJ mol−1 with R = 0.9984 and SE = 18.5 kJ mol−1. The atomization enthalpies per atom of 25 data pairs of diatoms and solids in the groups 14−14, 13−15, and 2−16 are related as ΔatHo(s) = 2.1015 ΔatHo(g) + 231.9 kJ mol−1 with R = 0.9949 and SE = 24.0 kJ mol−1. Predictions are made for the GeC, GaSb, Hf2, TlN, BeS, MgSe, and MgTe molecules and for the solids SiPb, GePb, SnPb, and the thallium pnictides. Exceptions to the rule, such as SrO and BaO, are rationalized. Standard enthalpies of sublimation, ΔsublHo = ΔatHo(s) − ΔatHo(g), are calculated as a linear function of ΔatHo(g) profiting from the above linear relationships, and predictions for the ΔsublHo of the thallium pnictides are given. The validity of the new empirical relationships is limited to substances where at least one of the constituent elements is solid in its standard state. Reasons for the late discovery of such relationships are given, and a meaningful ABT is recommended by using ΔatHo as an important ordering and reference state function." @default.
- W2057756412 created "2016-06-24" @default.
- W2057756412 creator A5013519347 @default.
- W2057756412 date "2008-04-09" @default.
- W2057756412 modified "2023-10-08" @default.
- W2057756412 title "Atom-Based Thermochemistry: Crystal Atomization and Sublimation Enthalpies in Linear Relationships to Molecular Atomization Enthalpy" @default.
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- W2057756412 doi "https://doi.org/10.1021/ja710852w" @default.
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