Theoretical mechanistic studies on oxidation reactions of some saturated and unsaturated organic molecules |
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Authors: | G Ghigo A Maranzana M Causà G Tonachini |
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Institution: | (1) Dipartimento di Chimica Generale ed Organica Applicata, Università di Torino, Corso Massimo D’Azeglio 48, 10125 Torino, Italy;(2) Dipartimento di Scienze dell’Ambiente e della Vita DISAV, Università del Piemonte Orientale “Amedeo Avogadro”, Piazza Ambrosoli 5, 15100 Alessandria, Italy |
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Abstract: | This account describes the results collected by our group during the last years on some themes of environmental/mechanistic
interest. Theoretical quantum-mechanical investigations have been carried out to help clarifying the mechanism of some oxidation
reactions, which involve mainly unsaturated but also saturated organics as substrates, and, as reactive oxidants, triplet
or singlet dioxygen, hydroxyl, ozone, and nitrogen oxides. Depending on the problem, the calculations are either multi-configurational
(as CAS-MCSCF, CAS-PT2, MC-QDPT2), or based on the Density Functional Theory for the heavier systems. Research work has thus
been developed along the following lines: hydrocarbon oxidations under atmospheric or combustion conditions; definition of
a model for soot particles and their interaction with species as HO, O2, O3, NO, NO2, NO3, etc.; investigation on the reaction mechanism of 1Δg dioxygen with organic unsaturated systems (cycloaddition and ene reactions). |
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Keywords: | Hydrocarbons Atmospheric oxidation Combustion Soot Singlet dioxygen |
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