Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone

R. Contreras, V. S. Safont, J. Andrés, P. Pérez, A. Aizman, O. Tapia

Resultado de la investigación: Letter

3 Citas (Scopus)

Resumen

Recently, the proton affinity (PA) of ozone was experimentally determined by Cacace and Speranza [Science (1994) 265: 208] using a bracketing technique that involved the proton transfer (PT) reactions: O3H++B⟹ O3. BH+; for different Brönsted bases B. These authors showed that the simple collision model is not adequate to describe PT. We now present a theoretical model reflecting this bracketing procedure by explicitly introducing H-bonding complexing, dissociation and PT contributions, to discuss the kinetic model that assumes that PT occurs through one elementary step. The methods used include semiempirical density functional theory and ab initio Hartree-Fock methods. The procedure is gauged by using estimated PA of ozone obtained from deprotonation reactions including the Brönsted bases B=NH3, H2O, HOCl, SO2, CH3F and Kr. The PA-obtained range was from 145.3 to 160.3 kcal/mol, in fair agreement with the experimental value of 148:0 ± 3 kcal/mol. The model seems to be fairly independent of the reference bases used to evaluate the PA. H-bonding effects appear to be a determining factor to explain collision efficiencies.

Idioma originalEnglish
Número de artículoA060
Páginas (desde-hasta)60-63
Número de páginas4
PublicaciónTheoretical Chemistry Accounts
Volumen99
N.º1
EstadoPublished - 1998

Huella dactilar

Proton transfer
Ozone
ozone
Protons
Hydrogen bonds
Gases
dissociation
vapor phases
protons
hydrogen
affinity
Deprotonation
Density functional theory
Hydrogen
Kinetics
collisions
density functional theory
kinetics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Citar esto

Contreras, R., Safont, V. S., Andrés, J., Pérez, P., Aizman, A., & Tapia, O. (1998). Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone. Theoretical Chemistry Accounts, 99(1), 60-63. [A060].
Contreras, R. ; Safont, V. S. ; Andrés, J. ; Pérez, P. ; Aizman, A. ; Tapia, O. / Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone. En: Theoretical Chemistry Accounts. 1998 ; Vol. 99, N.º 1. pp. 60-63.
@article{c555a6fe2a54455d9687ccf68b4f94a0,
title = "Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone",
abstract = "Recently, the proton affinity (PA) of ozone was experimentally determined by Cacace and Speranza [Science (1994) 265: 208] using a bracketing technique that involved the proton transfer (PT) reactions: O3H++B⟹ O3. BH+; for different Br{\"o}nsted bases B. These authors showed that the simple collision model is not adequate to describe PT. We now present a theoretical model reflecting this bracketing procedure by explicitly introducing H-bonding complexing, dissociation and PT contributions, to discuss the kinetic model that assumes that PT occurs through one elementary step. The methods used include semiempirical density functional theory and ab initio Hartree-Fock methods. The procedure is gauged by using estimated PA of ozone obtained from deprotonation reactions including the Br{\"o}nsted bases B=NH3, H2O, HOCl, SO2, CH3F and Kr. The PA-obtained range was from 145.3 to 160.3 kcal/mol, in fair agreement with the experimental value of 148:0 ± 3 kcal/mol. The model seems to be fairly independent of the reference bases used to evaluate the PA. H-bonding effects appear to be a determining factor to explain collision efficiencies.",
keywords = "Dissociation effects, Gas phase proton transfer reactions, H-bonding effects",
author = "R. Contreras and Safont, {V. S.} and J. Andr{\'e}s and P. P{\'e}rez and A. Aizman and O. Tapia",
year = "1998",
language = "English",
volume = "99",
pages = "60--63",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",
number = "1",

}

Contreras, R, Safont, VS, Andrés, J, Pérez, P, Aizman, A & Tapia, O 1998, 'Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone', Theoretical Chemistry Accounts, vol. 99, n.º 1, A060, pp. 60-63.

Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone. / Contreras, R.; Safont, V. S.; Andrés, J.; Pérez, P.; Aizman, A.; Tapia, O.

En: Theoretical Chemistry Accounts, Vol. 99, N.º 1, A060, 1998, p. 60-63.

Resultado de la investigación: Letter

TY - JOUR

T1 - Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone

AU - Contreras, R.

AU - Safont, V. S.

AU - Andrés, J.

AU - Pérez, P.

AU - Aizman, A.

AU - Tapia, O.

PY - 1998

Y1 - 1998

N2 - Recently, the proton affinity (PA) of ozone was experimentally determined by Cacace and Speranza [Science (1994) 265: 208] using a bracketing technique that involved the proton transfer (PT) reactions: O3H++B⟹ O3. BH+; for different Brönsted bases B. These authors showed that the simple collision model is not adequate to describe PT. We now present a theoretical model reflecting this bracketing procedure by explicitly introducing H-bonding complexing, dissociation and PT contributions, to discuss the kinetic model that assumes that PT occurs through one elementary step. The methods used include semiempirical density functional theory and ab initio Hartree-Fock methods. The procedure is gauged by using estimated PA of ozone obtained from deprotonation reactions including the Brönsted bases B=NH3, H2O, HOCl, SO2, CH3F and Kr. The PA-obtained range was from 145.3 to 160.3 kcal/mol, in fair agreement with the experimental value of 148:0 ± 3 kcal/mol. The model seems to be fairly independent of the reference bases used to evaluate the PA. H-bonding effects appear to be a determining factor to explain collision efficiencies.

AB - Recently, the proton affinity (PA) of ozone was experimentally determined by Cacace and Speranza [Science (1994) 265: 208] using a bracketing technique that involved the proton transfer (PT) reactions: O3H++B⟹ O3. BH+; for different Brönsted bases B. These authors showed that the simple collision model is not adequate to describe PT. We now present a theoretical model reflecting this bracketing procedure by explicitly introducing H-bonding complexing, dissociation and PT contributions, to discuss the kinetic model that assumes that PT occurs through one elementary step. The methods used include semiempirical density functional theory and ab initio Hartree-Fock methods. The procedure is gauged by using estimated PA of ozone obtained from deprotonation reactions including the Brönsted bases B=NH3, H2O, HOCl, SO2, CH3F and Kr. The PA-obtained range was from 145.3 to 160.3 kcal/mol, in fair agreement with the experimental value of 148:0 ± 3 kcal/mol. The model seems to be fairly independent of the reference bases used to evaluate the PA. H-bonding effects appear to be a determining factor to explain collision efficiencies.

KW - Dissociation effects

KW - Gas phase proton transfer reactions

KW - H-bonding effects

UR - http://www.scopus.com/inward/record.url?scp=21944441673&partnerID=8YFLogxK

M3 - Letter

AN - SCOPUS:21944441673

VL - 99

SP - 60

EP - 63

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 1

M1 - A060

ER -