Canonical variational transition-state comparative study for M+( = Li+, Na+and K+) + H2O → [m·(H2O)]+association reactions

Miquel Moreno; José M. Lluch; Juan Bertrán

doi:10.1039/FT9908600241

Canonical variational transition-state comparative study for M⁺( = Li⁺, Na⁺and K⁺) + H₂O → [m·(H₂O)]⁺association reactions

Miquel Moreno, José M. Lluch, Juan Bertrán

Research output: Contribution to journal › Article › Research › peer-review

Abstract

The Canonical variational transition-state theory (CVTST) has been used in order to study the association reactions of three alkali-metal ions (Li+, Na+, K+) with a water molecule. Generalized transition states (GTS) are obtained by finding the maxima in the free enthalpy along the reaction path in the complete analytic potential-energy surfaces which include all inter- and intra-molecular geometrical parameters. The differences in the positions and energies of the GTS for the three reactions are observed to result mainly from differences in the entropic term -TΔS. The effect of temperature on these reactions is explained by carefully analysing the slopes for enthalpic ΔH and entropic -TΔS profiles along the reaction coordinate.

Original language	English
Pages (from-to)	241-245
Journal	Journal of the Chemical Society, Faraday Transactions
Volume	86
Issue number	2
DOIs	https://doi.org/10.1039/FT9908600241
Publication status	Published - 1 Dec 1990

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Moreno, M., Lluch, J. M., & Bertrán, J. (1990). Canonical variational transition-state comparative study for M⁺( = Li⁺, Na⁺and K⁺) + H₂O → [m·(H₂O)]⁺association reactions. Journal of the Chemical Society, Faraday Transactions, 86(2), 241-245. https://doi.org/10.1039/FT9908600241

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abstract = "The Canonical variational transition-state theory (CVTST) has been used in order to study the association reactions of three alkali-metal ions (Li+, Na+, K+) with a water molecule. Generalized transition states (GTS) are obtained by finding the maxima in the free enthalpy along the reaction path in the complete analytic potential-energy surfaces which include all inter- and intra-molecular geometrical parameters. The differences in the positions and energies of the GTS for the three reactions are observed to result mainly from differences in the entropic term -TΔS. The effect of temperature on these reactions is explained by carefully analysing the slopes for enthalpic ΔH and entropic -TΔS profiles along the reaction coordinate.",

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