scholarly journals Correlations between experimental and theoretical adiabatic ionization energies for organic compounds and rate constants for atmospheric reactions with hydroxyl radicals

2010 ◽  
Author(s):  
Sierra Rayne ◽  
Sierra Rayne ◽  
Kaya Forest
Keyword(s):  
Organic Compounds ◽  
Hydroxyl Radicals ◽  
Rate Constants ◽  
Atmospheric Reactions ◽  
Ionization Energies

scholarly journals Predicting the rate constants of semivolatile organic compounds with hydroxyl radicals and ozone in indoor air

2020 ◽  
Vol 266 ◽  
pp. 115050
Author(s):  
Wenjuan Wei ◽  
Sutharsini Sivanantham ◽  
Laeticia Malingre ◽  
Olivier Ramalho ◽  
Corinne Mandin
Keyword(s):  
Organic Compounds ◽  
Hydroxyl Radicals ◽  
Indoor Air ◽  
Rate Constants ◽  
Semivolatile Organic Compounds

scholarly journals Estimation of Rate Constants for Reactions of Organic Compounds under Atmospheric Conditions

Atmosphere ◽  
2021 ◽  
Vol 12 (10) ◽  
pp. 1250
Author(s):  
William P. L. Carter
Keyword(s):  
Organic Compounds ◽  
Rate Constants ◽  
Lower Atmosphere ◽  
Organic Nitrates ◽  
Atmospheric Conditions ◽  
Atmospheric Reactions ◽  
Multifunctional Compounds ◽  
Halogen Compounds ◽  
Temperature Dependences ◽  
Future Work

Structure–activity (SAR) methods are presented for estimating rate constants at 298 K and approximate temperature dependences for the reactions of organic compounds with OH, NO3, and Cl radicals and O3, and O(3P) in the lower atmosphere. These are needed for detailed mechanisms for the atmospheric reactions of organic compounds. Base rate constants are assigned for the various types of H-abstraction and addition reactions, with correction factors for substituents around the reaction site and in some cases for rings and molecule structure or size. Rate constant estimates are made for hydrocarbons and a wide variety of oxygenates, organic nitrates, amines, and monosubstituted halogen compounds. Rate constants for most hydrocarbons and monofunctional compounds can be estimated to within ±30%, though predictions are not as good for multifunctional compounds, and predictions for ~15% of the rate constants are off by more than a factor of 2. Estimates are more uncertain in the case of NO3 and O3 reactions. The results serve to demonstrate the capabilities and limitations of empirical methods for predicting rate constants for the full variety of organic compounds that may be of interest. Areas where future work is needed are discussed.

scholarly journals PREDICTION OF REACTION RATE CONSTANTS OF HYDROXYL RADICAL WITH ORGANIC COMPOUNDS

2014 ◽  
Vol 59 (1) ◽  
pp. 2252-2259 ◽  
Author(s):  
ZHEN CHEN ◽  
XINLIANG YU ◽  
XIANWEI HUANG ◽  
SHIHUA ZHANG
Keyword(s):  
Hydroxyl Radical ◽  
Organic Compounds ◽  
Rate Constants ◽  
Reaction Rate ◽  
Reaction Rate Constants
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