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EnglishThis 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 oxidation 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).
| Titolo: | Theoretical mechanistic study oxidation reactions of some saturated and unsaturated organic molecules |
| Autori Riconosciuti: | |
| Autori: | GHIGO G; MARANZANA A; CAUSÀ M; TONACHINI G |
| Data di pubblicazione: | 2007 |
| 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 oxidation 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). |
| Volume: | 117 |
| Pagina iniziale: | 699 |
| Pagina finale: | 707 |
| Digital Object Identifier (DOI): | 10.1007/s00214-006-0202-5 |
| Rivista: | THEORETICAL CHEMISTRY ACCOUNTS |
| Appare nelle tipologie: | 03A-Articolo su Rivista |
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| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| TCA.2007.117.699.pdf | 2 PDF Editoriale | Accesso riservato | Utenti riconosciuti Richiedi una copia |
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