Quantum-chemical calculation of the thermodynamics of multistep hydrolysis of MX4 molecules (M = C,Si, Ge; X = H,F, Cl) in the gas phase |
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| Authors: | P. G. Sennikov S. K. Ignatov A. E. Sadov A. G. Razuvaev O. Schrems |
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| Affiliation: | (1) Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences, ul. Tropinina 49, Nizhni Novgorog, 603950, Russia;(2) Lobachevskii State University, pr. Gagarina 25/3, Nizhni Novgorod, 603950, Russia;(3) Alfred Wegener Institute for Polar and Marine Research, D-27570 Bremerhaven, Germany |
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| Abstract: | The standard enthalpies, entropies, and Gibbs free energies of separate stages of the multistep hydrolysis of MX4 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. |
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