Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: The importance of internal hydrogen bonding at the transition state

Tishchenko, Oksana; Ilieva, Sylvia; Truhlar, Donald G.

doi:10.1063/1.3455996

Cited by 27 publications

(37 citation statements)

References 53 publications

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“…Therefore, we can safely conclude that the transition states reported in this work do not present a multireference character, and consequently CCSD(T) is the method of choice for the calculations. The present results also confirm that abstraction of H atoms that are bonded to carbon atoms is less sensitive to multireference issues than the ones linked to O atoms 43–46. Moreover, the largest spin contamination corresponds to S 2 = 0.765 and 0.750, before and after annihilation, respectively.…”

Section: Resultssupporting

confidence: 81%

Population‐based prevalence study of Behçet's disease: Differences by ethnic origin and low variation by age at immigration

Mahr

Bélarbi

Wechsler

et al. 2008

Arthritis & Rheumatism

178

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Objective. To estimate the prevalence of Behçet's disease (BD) in a multiethnic population living in France, with particular focus on disease risk among immigrants.Methods. The study was conducted in a county in the Paris metropolitan area that is home to 1,094,412 adults (ages >15 years), of whom 26% are of nonEuropean ancestry. Patients with BD living in this area during 2003 were identified using 3 sources (hospitals, community physicians, and the National Health Insurance database), and diagnoses were verified using the International Study Group criteria. Standardized, year-2003 prevalence rates were computed for the overall population and for each ethnic group. Stratified prevalence rates according to age at immigration to France were calculated to investigate the relationship between age at immigration and BD risk.Results. Seventy-nine subjects fulfilled our search criteria. The overall prevalence per 100,000 adults was 7.1 (95% confidence interval [95% CI] 3.5-14.4), and the prevalence for populations of European, North African, and Asian ancestry was 2.4 (95% CI 0.6-7.2), 34.6 (95% CI 24.4-47.5), and 17.5 (95% CI 10.7-27.2), respectively. Within the migrant population of either North African or Asian ancestry, BD prevalences were similar for residents born in France, residents <15 years old at immigration, and residents >15 years old at immigration.Conclusion. Our findings indicate that the prevalence of BD among immigrants of North African or Asian ancestry is significantly higher than that in the European-origin population, and comparable with rates reported from North Africa and Asia. Moreover, our results suggest that BD risk is not related to age at immigration. These findings support the hypothesis that BD has a primarily hereditary basis.

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Section: Resultssupporting

confidence: 81%

Population‐based prevalence study of Behçet's disease: Differences by ethnic origin and low variation by age at immigration

Mahr

Bélarbi

Wechsler

et al. 2008

Arthritis & Rheumatism

178

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“…The reaction of crotonaldehyde, CH 3 -CHQCHQCHO, on the other hand, was shown 90 to have contributions from both addition sites. For vinyl alcohol, CH 2 QCHOH, Tishchenko et al 113 predicted OH addition to be dominant at lower temperatures, due to the submerged transition state of these channels.…”

Section: C1 Reactions Of Voc + Ohmentioning

confidence: 99%

Theoretical studies of atmospheric reaction mechanisms in the troposphere

2012

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The chemistry of the atmosphere encompasses a vast number of reactions acting on a plethora of intermediates. These reactions, occurring sequentially and in parallel, give rise to intertwined and irreducible mechanisms describing the complex chemical transformations of organic and inorganic compounds in the atmosphere. The complexity of this system is that it requires combined experimental, theoretical, and modeling approaches to elucidate the characteristics of the individual reactions, and their mutual interaction. In this review, we describe recent results from quantum chemical and theoretical kinetic studies of relevance to atmospheric chemistry. The review first summarizes the most commonly used theoretical methodologies. It then examines the VOC oxidation initiation channels by OH, O(3), NO(3) and Cl, followed by the reactions of the alkyl, alkoxy, alkylperoxy and Criegee intermediates active in the subsequent oxidation steps. Specific systems such as the oxidation of aromatics and the current state of knowledge on OH-regeneration in VOC oxidation are also discussed, as well as some inorganic reactions.

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“…An important issue in our recent work [53][54][55][56] has been to study the applicability of various electronic structure methods to reactions that have large multireference character. The present reaction provides another problem where this is important.…”

Section: Iiia Multireference Charactermentioning

confidence: 99%

A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans-N2H2 reactions

Zheng

Rocha

Pelegrini

et al. 2012

The Journal of Chemical Physics

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The abstraction and addition reactions of H with trans-N(2)H(2) are studied by high-level ab initio methods and density functional theory. Rate constants were calculated for these two reactions by multistructural variational transition state theory with multidimensional tunneling and including torsional anharmonicity by the multistructural torsion method. Rate constants of the abstraction reaction show large variational effects, that is, the variational transition state yields a smaller rate constant than the conventional transition state; this results from the fact that the variational transition state has a higher zero-point vibrational energy than the conventional transition state. The addition reaction has a classical barrier height that is about 1 kcal∕mol lower than that of the abstraction reaction, but the addition rates are lower than the abstraction rates due to vibrational adiabaticity. The calculated branching ratio of abstraction to addition is 3.5 at 200 K and decreases to 1.2 at 1000 K and 1.06 at 1500 K.

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Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: The importance of internal hydrogen bonding at the transition state

Abstract: A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements

Cited by 27 publications

References 53 publications

Population‐based prevalence study of Behçet's disease: Differences by ethnic origin and low variation by age at immigration

Population‐based prevalence study of Behçet's disease: Differences by ethnic origin and low variation by age at immigration

Theoretical studies of atmospheric reaction mechanisms in the troposphere

A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans-N2H2 reactions

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