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Nitroaromatics photophysics and photochemistry: a quantum dynamics study

Objective

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.

Field of science

  • /natural sciences/chemical sciences/physical chemistry/photochemistry

Call for proposal

H2020-MSCA-IF-2014
See other projects for this call

Funding Scheme

MSCA-IF-EF-ST - Standard EF

Coordinator

University College London
Address
Gower Street
WC1E 6BT London
United Kingdom
Activity type
Higher or Secondary Education Establishments
EU contribution
€ 91 727,40

Participants (1)

THE UNIVERSITY OF BIRMINGHAM

Participation ended

United Kingdom
EU contribution
€ 91 727,40
Address
Edgbaston
B15 2TT Birmingham
Activity type
Higher or Secondary Education Establishments