Quantum-chemical calculation of the thermodynamics of multistep hydrolysis of MX4 molecules (M = C, Si, Ge; X = H, F, Cl) in the gas phase

The standard enthalpies, entropies, and Gibbs free energies of separate stages of the multistep hydrolysis of MX 4 molecules (M = C, Si, Ge; X = H, F, Cl) in the gas phase at 298 K were calculated by the G3 high-precision quantum-chemical method of calculation of thermodynamic parameters. The trends...

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Veröffentlicht in:Russian journal of inorganic chemistry 2009-02, Vol.54 (2), p.252-259
Hauptverfasser: Sennikov, P. G., Ignatov, S. K., Sadov, A. E., Razuvaev, A. G., Schrems, O.
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Sprache:eng
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Zusammenfassung:The standard enthalpies, entropies, and Gibbs free energies of separate stages of the multistep hydrolysis of MX 4 molecules (M = C, Si, Ge; X = H, F, Cl) in the gas phase at 298 K were calculated by the G3 high-precision quantum-chemical method of calculation of thermodynamic parameters. The trends in these parameters were analyzed for each group of molecules. The calculated thermodynamic parameters make it possible to estimate the theoretical limits for the contents of water and hydrolysis products in the above high-purity carbon, silicon, and germanium derivatives.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023609020144