PREDICTION OF REACTION RATE CONSTANTS OF HYDROXYL RADICAL WITH ORGANIC COMPOUNDS
نویسندگان
چکیده
منابع مشابه
QSAR Models of Reaction Rate Constants of Alkenes with Ozone and Hydroxyl Radical
As constantes de velocidade da reação do ozônio com 95 alcenos (-logkO3) e do radical hidroxila (•OH) com 98 alcenos (-logkOH) na atmosfera foram previstas por modelos de relações quantitativas entre estrutura e atividade (QSAR). Cálculos usando a teoria do funcional da densidade (DFT) foram realizados para os respectivos alcenos no estado fundamental e para as estruturas do estado de transição...
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Article history: Received 4 November 2011 Received in revised form 28 November 2011 Accepted 17 December 2011 Available online 24 December 2011
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The rate constants (K(OH)) of reactions between 78 organic aromatic pollutants and hydroxyl radical were examined. Simplified molecular input line entry system was used as representation of the molecular structure of the pollutants. Quantitative structure-property relationships was developed using CORAL software (http://www.insilico.eu/CORAL) for four random splits of the data into the subtrain...
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Explaining the formation of secondary organic aerosol is an intriguing question in atmospheric sciences because of its importance for Earth's radiation budget and the associated effects on health and ecosystems. A breakthrough was recently achieved in the understanding of secondary organic aerosol formation from ozone reactions of biogenic emissions by the rapid formation of highly oxidized mul...
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A large number of anthropogenic organic chemicals are emitted into the troposphere. Reactions with the hydroxyl radical are a dominant removal pathway for most organic compounds, but experimentally determined gas-phase reaction rate constants are only available for about 750 compounds. The lack of experimental data increases the importance of applying structure-activity relationships (QSAR) to ...
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ژورنال
عنوان ژورنال: Journal of the Chilean Chemical Society
سال: 2014
ISSN: 0717-9707
DOI: 10.4067/s0717-97072014000100003