Solvent-assisted catalysis in the enolization of acetaldehyde radical cation

L. Rodríguez-Santiago; O. Vendrell; I. Tejero; M. Sodupe; J. Bertran

doi:10.1016/S0009-2614(00)01458-5

Solvent-assisted catalysis in the enolization of acetaldehyde radical cation

L. Rodríguez-Santiago, O. Vendrell, I. Tejero, M. Sodupe, J. Bertran

Department of Chemistry

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

52 Citations (Scopus)

Abstract

The keto-enol isomerization of neutral and ionized acetaldehyde, both isolated and catalyzed by solvent molecules, has been studied using the B3LYP and MP2 levels of theory. Single-point calculations at the CCSD(T) level have also been performed. The results show that ionization favors the enolization of acetaldehyde, both thermodynamically and kinetically. Solvent molecules produce an important catalytic effect, especially for the methanol-solvated system, for which the transition state of the isomerization lies below the ground-state asymptote. © 2001 Elsevier Science B.V.

Original language	English
Pages (from-to)	112-118
Journal	Chemical Physics Letters
Volume	334
Issue number	1-3
DOIs	https://doi.org/10.1016/S0009-2614(00)01458-5
Publication status	Published - 2 Feb 2001

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Rodríguez-Santiago, L., Vendrell, O., Tejero, I., Sodupe, M., & Bertran, J. (2001). Solvent-assisted catalysis in the enolization of acetaldehyde radical cation. Chemical Physics Letters, 334(1-3), 112-118. https://doi.org/10.1016/S0009-2614(00)01458-5

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AU - Rodríguez-Santiago, L.

AU - Vendrell, O.

AU - Tejero, I.

AU - Sodupe, M.

AU - Bertran, J.

PY - 2001/2/2

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N2 - The keto-enol isomerization of neutral and ionized acetaldehyde, both isolated and catalyzed by solvent molecules, has been studied using the B3LYP and MP2 levels of theory. Single-point calculations at the CCSD(T) level have also been performed. The results show that ionization favors the enolization of acetaldehyde, both thermodynamically and kinetically. Solvent molecules produce an important catalytic effect, especially for the methanol-solvated system, for which the transition state of the isomerization lies below the ground-state asymptote. © 2001 Elsevier Science B.V.

AB - The keto-enol isomerization of neutral and ionized acetaldehyde, both isolated and catalyzed by solvent molecules, has been studied using the B3LYP and MP2 levels of theory. Single-point calculations at the CCSD(T) level have also been performed. The results show that ionization favors the enolization of acetaldehyde, both thermodynamically and kinetically. Solvent molecules produce an important catalytic effect, especially for the methanol-solvated system, for which the transition state of the isomerization lies below the ground-state asymptote. © 2001 Elsevier Science B.V.

U2 - 10.1016/S0009-2614(00)01458-5

DO - 10.1016/S0009-2614(00)01458-5

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JF - Chemical Physics Letters

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