Does H4SO5 exist?

Fernando Murillo, Alba Vargas-Caamal, Sudip Pan, José Luis Cabellos, Miguel J. Mora-Fonz, Alvaro Muñoz-Castro, Albeiro Restrepo, Gabriel Merino

Resultado de la investigación: Article

2 Citas (Scopus)

Resumen

The possible existence of H4SO5 in aqueous sulfuric acid is analyzed in detail. For bare H4SO5, the computed free energy barrier for the exergonic transformation of H4SO5 into the H2SO4⋯H2O complex is only 3.8 kcal mol-1. The presence of water or sulfuric acid catalyzes the dehydration to such an extent that it becomes almost a barrierless process. In the gas phase, dehydration of H4SO5 is an autocatalytic reaction as the water molecule produced by the decomposition of one H4SO5 molecule induces further dissociation. Thus, in solution, the surrounding water molecules make the para-sulfuric acid a very vulnerable species to exist. The simulated Raman spectra also corroborate the absence of H4SO5 in solution.

Idioma originalEnglish
Páginas (desde-hasta)17088-17093
Número de páginas6
PublicaciónPhysical Chemistry Chemical Physics
Volumen19
N.º26
DOI
EstadoPublished - 2017
Publicado de forma externa

Huella dactilar

sulfuric acid
Dehydration
dehydration
Molecules
Water
water
molecules
Energy barriers
Free energy
Raman scattering
Gases
free energy
dissociation
Raman spectra
vapor phases
Decomposition
decomposition
acids

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Murillo, F., Vargas-Caamal, A., Pan, S., Cabellos, J. L., Mora-Fonz, M. J., Muñoz-Castro, A., ... Merino, G. (2017). Does H4SO5 exist? Physical Chemistry Chemical Physics, 19(26), 17088-17093. https://doi.org/10.1039/c7cp01328k
Murillo, Fernando ; Vargas-Caamal, Alba ; Pan, Sudip ; Cabellos, José Luis ; Mora-Fonz, Miguel J. ; Muñoz-Castro, Alvaro ; Restrepo, Albeiro ; Merino, Gabriel. / Does H4SO5 exist?. En: Physical Chemistry Chemical Physics. 2017 ; Vol. 19, N.º 26. pp. 17088-17093.
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title = "Does H4SO5 exist?",
abstract = "The possible existence of H4SO5 in aqueous sulfuric acid is analyzed in detail. For bare H4SO5, the computed free energy barrier for the exergonic transformation of H4SO5 into the H2SO4⋯H2O complex is only 3.8 kcal mol-1. The presence of water or sulfuric acid catalyzes the dehydration to such an extent that it becomes almost a barrierless process. In the gas phase, dehydration of H4SO5 is an autocatalytic reaction as the water molecule produced by the decomposition of one H4SO5 molecule induces further dissociation. Thus, in solution, the surrounding water molecules make the para-sulfuric acid a very vulnerable species to exist. The simulated Raman spectra also corroborate the absence of H4SO5 in solution.",
author = "Fernando Murillo and Alba Vargas-Caamal and Sudip Pan and Cabellos, {Jos{\'e} Luis} and Mora-Fonz, {Miguel J.} and Alvaro Mu{\~n}oz-Castro and Albeiro Restrepo and Gabriel Merino",
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Murillo, F, Vargas-Caamal, A, Pan, S, Cabellos, JL, Mora-Fonz, MJ, Muñoz-Castro, A, Restrepo, A & Merino, G 2017, 'Does H4SO5 exist?', Physical Chemistry Chemical Physics, vol. 19, n.º 26, pp. 17088-17093. https://doi.org/10.1039/c7cp01328k

Does H4SO5 exist? / Murillo, Fernando; Vargas-Caamal, Alba; Pan, Sudip; Cabellos, José Luis; Mora-Fonz, Miguel J.; Muñoz-Castro, Alvaro; Restrepo, Albeiro; Merino, Gabriel.

En: Physical Chemistry Chemical Physics, Vol. 19, N.º 26, 2017, p. 17088-17093.

Resultado de la investigación: Article

TY - JOUR

T1 - Does H4SO5 exist?

AU - Murillo, Fernando

AU - Vargas-Caamal, Alba

AU - Pan, Sudip

AU - Cabellos, José Luis

AU - Mora-Fonz, Miguel J.

AU - Muñoz-Castro, Alvaro

AU - Restrepo, Albeiro

AU - Merino, Gabriel

PY - 2017

Y1 - 2017

N2 - The possible existence of H4SO5 in aqueous sulfuric acid is analyzed in detail. For bare H4SO5, the computed free energy barrier for the exergonic transformation of H4SO5 into the H2SO4⋯H2O complex is only 3.8 kcal mol-1. The presence of water or sulfuric acid catalyzes the dehydration to such an extent that it becomes almost a barrierless process. In the gas phase, dehydration of H4SO5 is an autocatalytic reaction as the water molecule produced by the decomposition of one H4SO5 molecule induces further dissociation. Thus, in solution, the surrounding water molecules make the para-sulfuric acid a very vulnerable species to exist. The simulated Raman spectra also corroborate the absence of H4SO5 in solution.

AB - The possible existence of H4SO5 in aqueous sulfuric acid is analyzed in detail. For bare H4SO5, the computed free energy barrier for the exergonic transformation of H4SO5 into the H2SO4⋯H2O complex is only 3.8 kcal mol-1. The presence of water or sulfuric acid catalyzes the dehydration to such an extent that it becomes almost a barrierless process. In the gas phase, dehydration of H4SO5 is an autocatalytic reaction as the water molecule produced by the decomposition of one H4SO5 molecule induces further dissociation. Thus, in solution, the surrounding water molecules make the para-sulfuric acid a very vulnerable species to exist. The simulated Raman spectra also corroborate the absence of H4SO5 in solution.

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Murillo F, Vargas-Caamal A, Pan S, Cabellos JL, Mora-Fonz MJ, Muñoz-Castro A y otros. Does H4SO5 exist? Physical Chemistry Chemical Physics. 2017;19(26):17088-17093. https://doi.org/10.1039/c7cp01328k