DOI: 10.1016/j.atmosenv.2013.11.024
Scopus记录号: 2-s2.0-84890824555
论文题名: Structure-activity relationship for the gas-phase reactions of NO3 radical with organic compounds: Update and extension to aldehydes
作者: Kerdouci J ; , Picquet-Varrault B ; , Doussin J ; -F
刊名: Atmospheric Environment
ISSN: 0168-2563
EISSN: 1573-515X
出版年: 2014
卷: 84 起始页码: 363
结束页码: 372
语种: 英语
英文关键词: Atmosphere
; Kinetic
; NO3
; OVOC
; Reactivity
; Structure-activity relationship
; VOC
Scopus关键词: Atmospheric model
; Gas-phase reactions
; OVOC
; Oxygenated species
; Predictive capabilities
; Rate coefficients
; Structure activity relationships
; Unsaturated aldehydes
; Aldehydes
; Chemical reactions
; Earth atmosphere
; Kinetics
; Phase interfaces
; Rate constants
; Reactivity (nuclear)
; Structures (built objects)
; Volatile organic compounds
; Unsaturated compounds
; aldehyde
; alkane
; alkene
; nitrate
; volatile organic compound
; aldehyde
; atmospheric chemistry
; free radical
; gas phase reaction
; nitrate
; organic compound
; parameterization
; reaction kinetics
; reaction rate
; volatile organic compound
; addition reaction
; article
; chemical structure
; controlled study
; priority journal
; radical reaction
; reaction analysis
; structure activity relation
Scopus学科分类: Environmental Science: Water Science and Technology
; Earth and Planetary Sciences: Earth-Surface Processes
; Environmental Science: Environmental Chemistry
英文摘要: In this work is presented an extension and an update of a recently published structure-activity relationship (SAR) for the prediction of rate constants for gas-phase reactions of VOCs with NO3 radicals (See previous version in Kerdouci et al., 2011). Such predictive tools are very useful to describe the reactivity of organic compounds in atmospheric models. This SAR is constructed on the group-additivity method and is based on a wide kinetic database for 185 organic compounds. In addition to alkanes, alkenes and saturated and unsaturated oxygenated species already included in the first version of this SAR, this extended version comprises now aldehydes and unsaturated aldehydes. Indeed, since then, new kinetic studies have been performed for alkenals which allow the parameterization of this class of compounds. In addition, since new rate constants have been measured for unsaturated ethers, the parameterization of this family of compounds has been completed. Finally, this new version of the SAR shows very good predictive capabilities with more than 90% of the experimental rate coefficients being reproduced within a factor of two. © 2013 Elsevier Ltd. Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/80797
Appears in Collections: 气候变化事实与影响
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作者单位: Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), UMR CNRS 7583, Universite Paris-Est Creteil (UPEC) et Universite Paris Diderot (UPD), Institut Pierre Simon Laplace, 61 Avenue du Général de Gaulle, 94010 cedex Créteil, France
Recommended Citation:
Kerdouci J,, Picquet-Varrault B,, Doussin J,et al. Structure-activity relationship for the gas-phase reactions of NO3 radical with organic compounds: Update and extension to aldehydes[J]. Atmospheric Environment,2014-01-01,84