Formation of Highly Oxidized Molecules from NO3 Radical Initiated Oxidation of Δ-3-Carene: A Mechanistic Study

NO3 radical oxidation of most monoterpenes is a significant source of secondary organic aerosol (SOA) in many regions influenced by both biogenic and anthropogenic emissions, but there are very few...

[1]  H. Kjaergaard,et al.  Highly Oxygenated Organic Molecules (HOM) from Gas-Phase Autoxidation Involving Peroxy Radicals: A Key Contributor to Atmospheric Aerosol , 2019, Chemical reviews.

[2]  H. Kjaergaard,et al.  Unimolecular Reactions of Peroxy Radicals Formed in the Oxidation of α-Pinene and β-Pinene by Hydroxyl Radicals. , 2019, The journal of physical chemistry. A.

[3]  H. Kjaergaard,et al.  The Importance of Peroxy Radical Hydrogen-Shift Reactions in Atmospheric Isoprene Oxidation. , 2019, The journal of physical chemistry. A.

[4]  I. Riipinen,et al.  Multicomponent new particle formation from sulfuric acid, ammonia, and biogenic vapors , 2018, Science Advances.

[5]  H. Kjaergaard,et al.  Calculated Hydrogen Shift Rate Constants in Substituted Alkyl Peroxy Radicals. , 2018, The journal of physical chemistry. A.

[6]  H. Kjaergaard,et al.  Alkoxy Radical Bond Scissions Explain the Anomalously Low Secondary Organic Aerosol and Organonitrate Yields From α-Pinene + NO3. , 2017, The journal of physical chemistry letters.

[7]  P. Rasch,et al.  Recent advances in understanding secondary organic aerosol: Implications for global climate forcing , 2017 .

[8]  M. Olzmann,et al.  endo-Cyclization of unsaturated RO2 radicals from the gas-phase ozonolysis of cyclohexadienes. , 2017, Chemical communications.

[9]  M. Rissanen,et al.  Computational Comparison of Acetate and Nitrate Chemical Ionization of Highly Oxidized Cyclohexene Ozonolysis Intermediates and Products. , 2017, The journal of physical chemistry. A.

[10]  H. Kjaergaard,et al.  Cost-Effective Implementation of Multiconformer Transition State Theory for Peroxy Radical Hydrogen Shift Reactions. , 2016, The journal of physical chemistry. A.

[11]  T. Kurtén,et al.  Density functional theory basis set convergence of sulfuric acid-containing molecular clusters , 2016 .

[12]  E. Atlas,et al.  Nitrate radicals and biogenic volatile organic compounds: oxidation, mechanisms, and organic aerosol , 2016, Atmospheric chemistry and physics.

[13]  J. Seinfeld,et al.  Ion-induced nucleation of pure biogenic particles , 2016, Nature.

[14]  M. Rissanen,et al.  α-Pinene Autoxidation Products May Not Have Extremely Low Saturation Vapor Pressures Despite High O:C Ratios. , 2016, The journal of physical chemistry. A.

[15]  H. Vehkamäki,et al.  Coupled Cluster Evaluation of the Stability of Atmospheric Acid-Base Clusters with up to 10 Molecules. , 2016, The journal of physical chemistry. A.

[16]  J. Fry,et al.  A qualitative comparison of secondary organic aerosol yields and composition from ozonolysis of monoterpenes at varying concentrations of NO 2 , 2015 .

[17]  D. Farmer,et al.  A switchable reagent ion high resolution time-of-flight chemical ionization mass spectrometer for real-time measurement of gas phase oxidized species: characterization from the 2013 southern oxidant and aerosol study , 2015 .

[18]  J. Smith,et al.  Secondary Organic Aerosol Formation and Organic Nitrate Yield from NO3 Oxidation of Biogenic Hydrocarbons , 2014, Environmental science & technology.

[19]  H. Kjaergaard,et al.  A large source of low-volatility secondary organic aerosol , 2014, Nature.

[20]  H. Kjaergaard,et al.  Autoxidation of Organic Compounds in the Atmosphere , 2013 .

[21]  Frank Neese,et al.  Natural triple excitations in local coupled cluster calculations with pair natural orbitals. , 2013, The Journal of chemical physics.

[22]  Frank Neese,et al.  An efficient and near linear scaling pair natural orbital based local coupled cluster method. , 2013, The Journal of chemical physics.

[23]  J. Orlando,et al.  Laboratory studies of organic peroxy radical chemistry: an overview with emphasis on recent issues of atmospheric significance. , 2012, Chemical Society reviews.

[24]  M. Petters,et al.  A review of the anthropogenic influence on biogenic secondary organic aerosol , 2011 .

[25]  J. Seinfeld,et al.  Global modeling of organic aerosol: the importance of reactive nitrogen (NO x and NO 3 ) , 2010 .

[26]  J. Peeters,et al.  A structure-activity relationship for the rate coefficient of H-migration in substituted alkoxy radicals. , 2010, Physical chemistry chemical physics : PCCP.

[27]  J. Peeters,et al.  Decomposition of substituted alkoxy radicals--part I: a generalized structure-activity relationship for reaction barrier heights. , 2009, Physical chemistry chemical physics : PCCP.

[28]  M. Head‐Gordon,et al.  Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. , 2008, Physical chemistry chemical physics : PCCP.

[29]  W. Asher,et al.  SIMPOL.1: a simple group contribution method for predicting vapor pressures and enthalpies of vaporization of multifunctional organic compounds , 2007 .

[30]  A. Goldstein,et al.  Known and Unexplored Organic Constituents in the Earth's Atmosphere , 2007 .

[31]  T. Wallington,et al.  The atmospheric chemistry of alkoxy radicals. , 2003, Chemical reviews.

[32]  Roger Atkinson,et al.  Atmospheric degradation of volatile organic compounds. , 2003, Chemical reviews.

[33]  A. Hofzumahaus,et al.  Measurements of OH and HO2 radical concentrations and photolysis frequencies during BERLIOZ , 2003 .

[34]  John H. Seinfeld,et al.  Organic aerosol formation from the oxidation of biogenic hydrocarbons , 1999 .

[35]  D. Tanner,et al.  Measurement of the gas phase concentration of H2SO4 and methane sulfonic acid and estimates of H2SO4 production and loss in the atmosphere , 1993 .

[36]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[37]  T. Dunning,et al.  Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .

[38]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[39]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[40]  C. Eckart.  The Penetration of a Potential Barrier by Electrons , 1930 .

[41]  A. Robinson,et al.  Volatility and aging of atmospheric organic aerosol. , 2014, Topics in current chemistry.

[42]  Frank Neese,et al.  The ORCA program system , 2012 .

[43]  David,et al.  Gaussian basis sets for use in correlated molecular calculations . Ill . The atoms aluminum through argon , 1999 .

[44]  T. Nordmeyer,et al.  Heterogeneous chemistry in the troposphere: experimental approaches and applications to the chemistry of sea salt particles , 1999 .