ChemPhysChem

Cover image for Vol. 11 Issue 18

Special Issue: Atmospheric Chemistry

December 17, 2010

Volume 11, Issue 18

Pages 3773–4107

  1. Cover Picture

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    1. Cover Picture: Tropospheric Aqueous-Phase Free-Radical Chemistry: Radical Sources, Spectra, Reaction Kinetics and Prediction Tools (ChemPhysChem 18/2010) (page 3773)

      Prof. Hartmut Herrmann, Dr. Dirk Hoffmann, Thomas Schaefer, Peter Bräuer and Dr. Andreas Tilgner

      Article first published online: 10 DEC 2010 | DOI: 10.1002/cphc.201090089

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      Atmospheric free radicals are important oxidants in all tropospheric phases. The cover picture shows a simplified scheme of the complex radical chemistry within the tropospheric multiphase system. The picture demonstrate the necessity to consider chemical reactions, photolysis processes and phase transfer processes in all atmospheric phases in order to describe the tropospheric chemistry, as shown by H. Herrmann et al. on p. 3796.

  2. Inside Cover

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    1. Inside Cover: Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S1/S0-Diradical Mechanism of Photodissociation (ChemPhysChem 18/2010) (page 3774)

      Dr. Rebeka Nádasdi, Gábor L. Zügner, Mária Farkas, Prof. Sándor Dóbé, Prof. Satoshi Maeda and Prof. Keiji Morokuma

      Article first published online: 10 DEC 2010 | DOI: 10.1002/cphc.201090090

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      An unusual indirect photochemical mechanism is proposed by Nádasdi et al. on p. 3883 for the tropospheric photodissociation of methyl ethyl ketone. The results were obtained by pulsed laser photolysis experiments and CASPT2 calculations.

  3. Editorial

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      The Atmosphere: An Incredible Playground for Physical Chemists (pages 3775–3777)

      Dr. Christian George, Dr. Abdelwahid Mellouki and Prof. Eric Villenave

      Article first published online: 30 NOV 2010 | DOI: 10.1002/cphc.201000809

  4. Graphical Abstract

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    1. Graphical Abstract: ChemPhysChem 18/2010 (pages 3779–3787)

      Article first published online: 10 DEC 2010 | DOI: 10.1002/cphc.201090091

  5. News

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  6. Review

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    1. Tropospheric Aqueous-Phase Free-Radical Chemistry: Radical Sources, Spectra, Reaction Kinetics and Prediction Tools (pages 3796–3822)

      Prof. Hartmut Herrmann, Dr. Dirk Hoffmann, Thomas Schaefer, Peter Bräuer and Dr. Andreas Tilgner

      Article first published online: 30 NOV 2010 | DOI: 10.1002/cphc.201000533

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      Radicals in the atmosphere: The review summarizes newly published aqueous phase kinetic data on OH, NO3 and SO4 radical reactions relevant for the chemistry in the tropospheric multiphase system (see picture). Furthermore, experimental data concerning the thiocyanate reference system, the OH radical absorption spectra and OH quantum yields in aqueous solution are reviewed. Different estimation methods for aqueous phase kinetic data of radical reactions are presented, compared and discussed.

  7. Minireviews

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    1. Probing Functional Groups at the Gas–Aerosol Interface Using Heterogeneous Titration Reactions: A Tool for Predicting Aerosol Health Effects? (pages 3823–3835)

      Dr. Ari Setyan, Dr. Jean-Jacques Sauvain, Prof. Dr. Michel Guillemin, Dr. Michael Riediker, Dr. Benjamin Demirdjian and Dr. Michel J. Rossi

      Article first published online: 7 OCT 2010 | DOI: 10.1002/cphc.201000490

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      Ask the aerosol! The surface composition of aerosol particles is investigated using gas-phase probe molecules that interact with specific surface functional groups in heterogeneous chemical reactions. The collected aerosol particles are “interrogated” in a Knudsen flow reactor (see picture) in which the total number of molecules taken up as well as the uptake kinetics are measured. The nature of the probe gas and the amount taken up reveal the surface properties of the aerosol particle and the density of specific functional groups.

    2. Unimolecular Reactions of Peroxy Radicals in Atmospheric Chemistry and Combustion (pages 3836–3843)

      Dr. David R. Glowacki and Prof. Michael J. Pilling

      Article first published online: 2 SEP 2010 | DOI: 10.1002/cphc.201000469

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      OH, NO! Experimental and master equation modelling results for the isomerisation reactions of peroxy radicals in combustion and atmospheric chemistry are outlined.

    3. Aspects of the Atmospheric Chemistry of Amides (pages 3844–3857)

      Dr. Ian Barnes, Dr. Geraldine Solignac, Dr. Abdelwahid Mellouki and Prof. Karl H. Becker

      Article first published online: 24 AUG 2010 | DOI: 10.1002/cphc.201000374

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      Active space: The gas-phase reactions of six amides, formamide, N-methyl formamide, N,N-dimethyl formamide, acetamide, N-methyl acetamide and N,N-dimethyl acetamide with the atmospheric oxidants OH radicals and Cl atoms, but in a number of cases also with NO3 radicals and ozone, are presented and discussed (see graphic).

  8. Articles

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    1. Surface Chemical Properties of Eutectic and Frozen NaCl Solutions Probed by XPS and NEXAFS (pages 3859–3866)

      Dr. Adéla Křepelová, Dr. Thomas Huthwelker, Dr. Hendrik Bluhm and Dr. Markus Ammann

      Article first published online: 15 OCT 2010 | DOI: 10.1002/cphc.201000461

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      Cold as ice: XPS and NEXAFS data from the surface of different NaCl solutions and their frozen products are presented for the first time (see picture). Below the eutectic, the surface of the frozen system consists of ice and different NaCl phases, that is, NaCl or NaCl⋅2 H2O, and surface adsorbed water (XPS: X-ray photoelectron spectroscopy; NEXAFS: near-edge X-ray absorption fine structure spectroscopy).

    2. HO2 Formation from the Photoexcitation of Benzene/O2 Mixtures at 248 nm: An Energy Dependence Study (pages 3867–3873)

      Chaithanya Jain, Dr. Alexander E. Parker, Dr. Coralie Schoemaecker and Dr. Christa Fittschen

      Article first published online: 26 OCT 2010 | DOI: 10.1002/cphc.201000419

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      The energy dependence of HO2 radical formation from the irradiation of benzene in the presence of oxygen at 248 nm is studied. The concentration–time profiles of HO2 radicals (see picture) are monitored by continuous-wave cavity ring-down spectroscopy (cw-CRDS) coupled to a laser photolysis reactor. Two well-defined formation phases are observed.

    3. Experiments on the Temperature Dependence of Heterogeneous Nucleation on Nanometer-Sized NaCl and Ag Particles (pages 3874–3882)

      Siegfried Schobesberger, Dr. Paul M. Winkler, Tamara Pinterich, Dr. Aron Vrtala, Prof. Markku Kulmala and Prof. Paul E. Wagner

      Article first published online: 29 OCT 2010 | DOI: 10.1002/cphc.201000417

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      Taking the temperature: Heterogeneous nucleation of a condensable vapor (n-propanol) on pre-existing aerosol particles (such as seed particles in clouds) is investigated between −11 and +14 °C (see picture). Different surface properties have a remarkable influence on the temperature dependence of these processes and even lead to a reversal of predicted trends.

    4. Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S1/S0-Diradical Mechanism of Photodissociation (pages 3883–3895)

      Dr. Rebeka Nádasdi, Gábor L. Zügner, Mária Farkas, Prof. Sándor Dóbé, Prof. Satoshi Maeda and Prof. Keiji Morokuma

      Article first published online: 18 OCT 2010 | DOI: 10.1002/cphc.201000522

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      The photochemical C[BOND]C bond cleavage of methyl ethyl ketone takes place via an unusual indirect mechanism at wavelengths relevant to the troposphere. The proposed S1/S0-diradical mechanism (see picture) is in accordance with the experimental laser photolysis results of unity quantum yields (OYs) at 248 nm, and temperature and pressure dependent QYs at 308 nm.

    5. Photolysis of Acetaldehyde in Air: CH4, CO and CO2 Quantum Yields (pages 3896–3908)

      Dr. Geert K. Moortgat, Dr. Horst Meyrahn and Prof. Dr. Peter Warneck

      Article first published online: 5 DEC 2010 | DOI: 10.1002/cphc.201000757

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      Quantum yields for CO, CH4 and CO2, formed during the photolysis of acetaldehyde in air at atmospheric pressure, are determined at different wavelengths in the range: 250–330 nm (see plot). The products are found to arise from three primary processes: I) CH3CHO*[RIGHTWARDS ARROW]CH3+HCO, II) CH3CHO*[RIGHTWARDS ARROW]CH4+CO, and III) CH3CHO*[RIGHTWARDS ARROW]CH3CO+H, with dissociation occurring from the initially populated S1 singlet state of acetaldehyde.

    6. Prediction of Rate Constants for Gas-Phase Reactions of Nitrate Radical with Organic Compounds: A New Structure–Activity Relationship (pages 3909–3920)

      Jamila Kerdouci, Dr. Bénédicte Picquet-Varrault and Prof. Jean-François Doussin

      Article first published online: 24 NOV 2010 | DOI: 10.1002/cphc.201000673

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      A group-additivity method is used to develop a new structure activity relationship which allows prediction of the rate constants for reactions of organic compounds with the nitrate radical. For unsaturated compounds, more than 91 % of the rate constants are reproduced within a factor of two (dashed lines in the picture).

    7. Adsorption of Hydroxyacetone on Pure Ice Surfaces (pages 3921–3927)

      Dr. Mélanie Petitjean, Maria Darvas, Dr. Sylvain Picaud, Dr. Pál Jedlovszky and Dr. Stéphane Le Calvé

      Article first published online: 1 DEC 2010 | DOI: 10.1002/cphc.201000629

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      Cool! The adsorption of hydroxyacetone molecules at the ice surface is investigated by means of flow-tube reactor measurements carried out in the temperature range: 213–253 K (see figure). The enthalpy of adsorption and the monolayer capacity at the ice surface are determined. Molecular dynamics simulations are performed to support the experimental results.

    8. A Multidimensional Study of the Reaction CH2I+O2: Products and Atmospheric Implications (pages 3928–3941)

      Dr. Tom J. Gravestock, Dr. Mark A. Blitz, Dr. William J. Bloss and Prof. Dwayne E. Heard

      Article first published online: 1 DEC 2010 | DOI: 10.1002/cphc.201000575

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      A study of the kinetics and products of the CH2I + O2 reaction shows that IO and CH2O are not directly formed products. In the atmosphere, the impact of these results is slower formation of IO from this reaction, which leads to a lower propensity to form new particles.

    9. Kinetic and Mechanistic study of the Reactions of O(1D2) with HCN and CH3CN (pages 3942–3955)

      Dr. Rafal S. Strekowski, Dr. J. Michael Nicovich and Prof. Paul H. Wine

      Article first published online: 30 NOV 2010 | DOI: 10.1002/cphc.201000550

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      Up, up and not away: A laser flash photolysis–resonance fluorescence technique is employed to investigate the kinetics and mechanism of the reactions of O(1D2) with HCN and CH3CN as a function of temperature over the range 193–430 K. The picture shows Arrhenius plots for total (reactive+nonreactive) deactivation of O(1D2) by HCN and CH3CN.

    10. Photoenhanced NO2 Loss on Simulated Urban Grime (pages 3956–3961)

      Rachid Ammar, Dr. Maria Eugenia Monge, Dr. Christian George and Dr. Barbara D'Anna

      Article first published online: 24 SEP 2010 | DOI: 10.1002/cphc.201000540

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      Grime scene investigations: The photoenhanced heterogeneous reaction between gas-phase NO2 and a pyrene/KNO3 mixture as a proxy of urban grime produces HONO, NO, nitrite and 1-nitropyrene; it is a key process in photochemical ozone production, and urban grime on buildings may be a major player in urban air pollution (see picture).

    11. Experimental Revaluation of the Importance of the Abstraction Channel in the Reactions of Monoterpenes with OH Radicals (pages 3962–3970)

      Dr. Caroline Rio, Dr. Pierre-Marie Flaud, Dr. Jean-Christophe Loison and Prof. Dr. Eric Villenave

      Article first published online: 25 NOV 2010 | DOI: 10.1002/cphc.201000518

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      Radical reactions: The primary reaction of monoterpenes with hydroxyl radicals can proceed by two reaction pathways: OH-addition and H-abstraction. The branching ratios for these channels are measured at various pressures for (γ-terpinene+OH) and (d-limonene+OH) reactions (see figure) and a discussion on the H-abstraction importance for reactions of monoterpenes with hydroxyl radicals is presented.

    12. Molecular Dynamics Simulation of the Adsorption of Oxalic Acid on an Ice Surface (pages 3971–3979)

      Maria Darvas, Dr. Sylvain Picaud and Prof. Pal Jedlovszky

      Article first published online: 9 SEP 2010 | DOI: 10.1002/cphc.201000513

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      Tropospheric interactions: Adsorption of oxalic acid molecules on the surface of hexagonal ice (see picture) is investigated by means of molecular dynamics simulations performed at tropospheric temperatures. The results support experimental data, and suggest that not only the organic functionality is of importance for atmospheric implications of partially oxidized hydrocarbons (POH) interactions with ice, but also the balance between water–ice, water–POH and POH–POH interactions.

    13. Product Study of the OH Radical and Cl Atom Initiated Oxidation of 1,3-Dioxane (pages 3980–3986)

      Dr. Jennie Moriarty, Dr. John C. Wenger and Prof. Howard W. Sidebottom

      Article first published online: 14 OCT 2010 | DOI: 10.1002/cphc.201000503

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      Degradation of 1,3-dioxane: The atmospheric oxidation of 1,3-dioxane proceeds via a ring-opening mechanism leading to the formation of (2-oxoethoxy)methyl formate, formic acid and methylene glycol diformate. The results provide valuable information on the atmospheric fate of cyclic and linear oxygenated oxy radicals and indicate that the relative importance of the competing pathways for the cyclic radicals is strongly influenced by the ring strain energy (see scheme).

    14. Nucleation Rates of Methanol Using the SAFT-0 Equation of State (pages 3987–3995)

      Dr. Abdalla Obeidat, Dr. Maen Gharaibeh, Dr. Hasan Ghanem, Fawaz Hrahsheh, Nora Al-Zoubi and Gerald Wilemski

      Article first published online: 29 NOV 2010 | DOI: 10.1002/cphc.201000493

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      Setting the scale: Radial density profiles ρ(r) and nucleation rates J of methanol droplets are calculated from gradient theory (GT) with an accurate equation of state. When the nonclassical GT rates are plotted versus the scaled model work of droplet formation, the predicted temperature dependence shows surprising agreement with that found “universally” for water and many other alcohols and hydrocarbons.

    15. HOx Regeneration in the Oxidation of Isoprene III: Theoretical Study of the key Isomerisation of the Z-δ-hydroxy-peroxy Isoprene Radicals (pages 3996–4001)

      Dr. Thanh Lam Nguyen, Dr. Luc Vereecken and Prof. Jozef Peeters

      Article first published online: 23 SEP 2010 | DOI: 10.1002/cphc.201000480

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      Wildfire: Isomerisation of the Z-δ-OH-peroxys from isoprene is predicted to outrun the traditional peroxy reactions and is argued to be a key route to HOx-regeneration (see scheme).

    16. Gas-Phase Kinetics of Hydroxyl Radical Reactions with Alkenes: Experiment and Theory (pages 4002–4010)

      Julien Daranlot , Astrid Bergeat , Françoise Caralp , Philippe Caubet , Michel Costes , Wendell Forst , Jean-Christophe Loison  and Kevin M. Hickson 

      Article first published online: 13 SEP 2010 | DOI: 10.1002/cphc.201000467

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      High-pressure limiting rate constants for the OH+propene and OH+ 1-butene reactions are determined by experimental and theoretical methods and are found to increase monotonically with decreasing temperature (see picture).

    17. Rate Coefficients for the Reaction of Iodine Oxide with Methyl Peroxy Radicals (pages 4011–4018)

      Dr. Terry J. Dillon, Dr. María E. Tucceri and Dr. John N. Crowley

      Article first published online: 20 OCT 2010 | DOI: 10.1002/cphc.201000466

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      Pulsed laser photolysis is used to obtain the rate coefficient of the reaction of IO with CH3O2 [k5(296 K)=(3.4±1.4)×10−12 cm3 molecule−1 s−1] relative to a well-characterized reference value (k3) for the reaction: IO+HO2 (see picture).

    18. Photolysis and Heterogeneous Reaction of Coniferyl Aldehyde Adsorbed on Silica Particles with Ozone (pages 4019–4027)

      Sopheak Net, Dr. Elena Gomez Alvarez, Natalja Balzer, Prof. Dr. Henri Wortham, Prof. Dr. Cornelius Zetzsch and Prof. Dr. Sasho Gligorovski

      Article first published online: 29 NOV 2010 | DOI: 10.1002/cphc.201000446

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      Ozonolysis mechanism: Kinetic measurements of the heterogeneous reaction of gas-phase ozone with coniferyl aldehyde adsorbed on silica particles are performed in the presence and absence of simulated sunlight. The absorptions of coniferyl aldehyde lie within the tropospheric actinic window and direct and indirect photolysis processes of atmospheric relevance can take place.

    19. Photochemical Water Decomposition in the Troposphere: DFT Study with a Symmetrized Kohn–Sham Formalism (pages 4028–4034)

      Prof. Dr. Boris F. Minaev, Prof. Ivan I. Zakharov, Dr. Olga I. Zakharova, Dr. Alexei B. Tselishtev, Anton V. Filonchook and Alexandr V. Shevchenko

      Article first published online: 15 NOV 2010 | DOI: 10.1002/cphc.201000440

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      Coming clean: Quantum chemical calculations indicate that the photolysis of water in the presence of NO2 can be achieved by visible light. The photochemical reaction of electronically excited NO2* with H2O molecules is a source of hydroxyl radicals in the troposphere (see picture). This process is a possible mechanism of atmosphere self-cleaning.

    20. Atmospheric Chemistry of HCF2O(CF2CF2O)xCF2H (x=2–4): Kinetics and Mechanisms of the Chlorine-Atom-Initiated Oxidation (pages 4035–4041)

      Dr. Mads P. Sulbaek Andersen, Vibeke F. Andersen, Prof. Dr. Ole J. Nielsen, Dr. Stanley P. Sander and Dr. Timothy J. Wallington

      Article first published online: 27 OCT 2010 | DOI: 10.1002/cphc.201000438

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      Hydrofluoropolyethers in the sun: FTIR/smog chamber studies shine light on the photochemistry and environmental impact of three partially fluorinated CFC/HCFC replacements (see picture).

    21. Uptake of Formic Acid on Thin Ice Films and on Ice Doped with Nitric Acid between 195 and 211 K (pages 4042–4052)

      Dr. Manolis N. Romanias, Antonia G. Zogka, Dr. Vassileios G. Stefanopoulos, Dr. Vassileios C. Papadimitriou and Prof. Dr. Panos Papagiannakopoulos

      Article first published online: 19 OCT 2010 | DOI: 10.1002/cphc.201000434

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      The adsorption of formic acid on pure ice films and those lightly doped with HNO3 is reversible and depends on the temperature. The atmospheric impact of formic acid uptake by cirrus clouds in the upper troposphere/lower stratosphere region is examined (see picture).

    22. Kinetic Study of OH Radical Reactions with CF3CCl[DOUBLE BOND]CCl2, CF3CCl[DOUBLE BOND]CClCF3 and CF3CF=CFCF3 (pages 4053–4059)

      Dr. Pablo M. Cometto, Dr. Raúl A. Taccone, Dr. Jorge D. Nieto, Dr. Pablo R. Dalmasso and Prof. Dr. Silvia I. Lane

      Article first published online: 17 SEP 2010 | DOI: 10.1002/cphc.201000430

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      Atmospheric lifetimes: The relative rate technique is used to determine the rate constants of reactions of OH radicals with different perhaloalkene compounds (see plot). The obtained rate constants are used to estimate the atmospheric lifetimes of the studied organic species and thus determine their atmospheric loss by OH-initiated oxidation. The impact of perhaloalkenes on the atmosphere is also estimated.

    23. Temperature-Dependent Rate Coefficients and Theoretical Calculations for the OH+Cl2O Reaction (pages 4060–4068)

      Prof. Véronique Riffault , Jared M. Clark, Prof. Jaron C. Hansen, Dr. A. R. Ravishankara and Dr. James B. Burkholder

      Article first published online: 19 OCT 2010 | DOI: 10.1002/cphc.201000420

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      High-precision rate coefficientsk for the reaction OH+Cl2O as a function of temperature (230–370 K) and pressure are measured using pulsed laser photolysis/laser-induced fluorescence and compared with previously reported values (see picture). Theoretical methods are used to examine the formation of pre-reactive complexes and the potential-energy surfaces leading to the products (e.g., HOCl+ClO).

    24. Kinetics and Mechanisms for the Reactions of Ozone with Unsaturated Oxygenated Compounds (pages 4069–4078)

      Dr. Ismael Al Mulla, Dr. Lisa Viera, Dr. Rebecca Morris, Prof. Howard Sidebottom, Prof. Jack Treacy and Dr. Abdelwahid Mellouki

      Article first published online: 30 AUG 2010 | DOI: 10.1002/cphc.201000404

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      Atmospheric fate: Rate coefficients for the reaction of O3 with a series of unsaturated ethers, carbonyls, acids and esters are determined (see picture), and the reactivity of the compounds is discussed in terms of their structure. The kinetic data provide information on the tropospheric lifetimes of these compounds with respect to reaction with O3.

    25. Atmospheric Lifetimes and Global Warming Potentials of CF3CH2CH2OH and CF3(CH2)2CH2OH (pages 4079–4087)

      Dr. Elena Jiménez, María Antiñolo, Dr. Bernabé Ballesteros, Prof. Ernesto Martínez and Prof. José Albaladejo

      Article first published online: 17 SEP 2010 | DOI: 10.1002/cphc.201000365

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      Hydrofluoroalcohols, such as CF3(CH2)xCH2OH, are expected to have a negligible influence on atmospheric radiative forcing. The integrated IR absorption cross-sections and radiative forcing of CF3(CH2)2CH2OH overlap (see picture). The measured atmospheric lifetimes are used to calculate the global warming potential. These fluorinated alcohols are very short-lived species and are quickly degraded by OH radicals.

    26. Water Adsorption on Oxidized Single Atomic Vacancies Present at the Surface of Small Carbonaceous Nanoparticles Modeling Soot (pages 4088–4096)

      Mohamed Oubal, Dr. Sylvain Picaud, Dr. Marie-Thérèse Rayez and Prof. Jean-Claude Rayez

      Article first published online: 25 NOV 2010 | DOI: 10.1002/cphc.201000364

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      Up in the air! DFT calculations are used to characterize the interaction of water molecules with defective carbonaceous clusters containing an oxidized vacancy, resulting from the preliminary dissociation of molecular oxygen from a single carbon atom vacancy. The results show that this kind of oxidized defect on a carbonaceous surface acts as a weak nucleation center for water molecules and may participate in the hydrophilic behavior of soot primary particles (see picture).

    27. Rate Coefficients for Reactions of OH and Cl with Esters (pages 4097–4102)

      Peng Liang , Yujing Mu, Véronique Daële and Abdelwahid Mellouki

      Article first published online: 18 AUG 2010 | DOI: 10.1002/cphc.201000262

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      Gas-phase reactions with OH radicals and Cl atoms are the main routes for removal of esters from the atmosphere. Here rate coefficients for gas-phase reactions of OH and Cl with n-propyl butyrate, n-butyl propionate and n-butyl butyrate are measured, compared with previous determinations and discussed (see picture). Reactivity trends and implications for atmospheric chemistry are also presented.

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      Preview: ChemPhysChem 1/2011 (page 4107)

      Article first published online: 10 DEC 2010 | DOI: 10.1002/cphc.201090093

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