Objetivo Nitroaromatics are a vast group of molecules of interest in different fields of research and applications: for example urban atmospheric contamination, energy materials and to the drug delivery sector. The simplest nitroaromatics compounds are nitrobenzene, 1-nitronaphthalene, and 2-nitronaphthalene. The study of such systems will then constitute the most natural starting point in order to investigate the properties of the nitroaromatics group of compounds. Moreover these three particular molecules are characterized by important and in some case unique photophysical and photochemical properties. For example, 1NN is the organic compound with the fastest multiplicity change ever measured. Recently, an increasing interest in NB has occurred in relation to the so-called roaming radical reactions, which are a new type of reactions that follow a mechanism not contemplated in transition-state theory. With the present project, we aim to characterize the photophysics and photochemistry of the related systems NB, 1NN and 2NN under UVA/UVB exposure through the computation of ab initio quantum chemical dynamics simulations. In particular we will study: their main decay paths, the intersystem-crossing process toward the triplet manifold, the mechanisms leading to the photoisomerization of the nitro into a nitrite group, including the possibility of roaming radical photoisomerization, and the competition among all the mentioned processes. Ámbito científico natural scienceschemical sciencesorganic chemistrynatural scienceschemical sciencesphysical chemistryphotochemistry Programa(s) H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility Tema(s) MSCA-IF-2014-EF - Marie Skłodowska-Curie Individual Fellowships (IF-EF) Convocatoria de propuestas H2020-MSCA-IF-2014 Consulte otros proyectos de esta convocatoria Régimen de financiación MSCA-IF-EF-ST - Standard EF Coordinador UNIVERSITY COLLEGE LONDON Aportación neta de la UEn € 91 727,40 Dirección GOWER STREET WC1E 6BT London Reino Unido Ver en el mapa Región London Inner London — West Camden and City of London Tipo de actividad Higher or Secondary Education Establishments Enlaces Contactar con la organización Opens in new window Sitio web Opens in new window Participación en los programas de I+D de la UE Opens in new window Red de colaboración de HORIZON Opens in new window Coste total € 91 727,40 Participantes (1) Ordenar alfabéticamente Ordenar por aportación neta de la UE Ampliar todo Contraer todo THE UNIVERSITY OF BIRMINGHAM La participación finalizó Reino Unido Aportación neta de la UEn € 91 727,40 Dirección Edgbaston B15 2TT Birmingham Ver en el mapa Región West Midlands (England) West Midlands Birmingham Tipo de actividad Higher or Secondary Education Establishments Enlaces Contactar con la organización Opens in new window Sitio web Opens in new window Participación en los programas de I+D de la UE Opens in new window Red de colaboración de HORIZON Opens in new window Coste total € 91 727,40
