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Reactive Intermediates: Spectroscopic and Kinetic Investigations, and Quantum Chemical Modelling

English title Reactive Intermediates: Spectroscopic and Kinetic Investigations, and Quantum Chemical Modelling
Applicant Bally Thomas
Number 113268
Funding scheme Project funding (Div. I-III)
Research institution Département de Chimie Université de Fribourg
Institution of higher education University of Fribourg - FR
Main discipline Physical Chemistry
Start/End 01.10.2006 - 30.09.2008
Approved amount 261'322.00
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Keywords (8)

Reactive Intermediates; Marix Isolation; Time Resolved Spectroscopy; Quantum Chemitstry; Radical Ions; Carbenes; Nitrenes; Quantum Chemisry

Lay Summary (English)

Lead
Lay summary
The ability to predict and control the outcome of chemical reactions, be it in biology or technology, frequently requires knowledge of the key reaction intermediates. The present research project focusses on the study of such flee-ting species (charged and uncharged radicals, nitrenes,carbenes) under conditions where they persist sufficiently long to be probed by conventional spectroscopic means. To this end, suitable precursors are embedded in frozen organic solvents at 77K or inert gas matrices at 10K where the targeted reactive intermediates are then generated by photolsis or radiolysis of these precursors. The electronic and vibrational spectra of the resulting species contain valuable in-formation that is used to confirm or reject hypotheses with regard to the identity and the structure of reactive inter-mediates. In addition, their reactivity can be probed by allowing them to rearrange, either by slightly raising the temperature or by exposing them to light at selected wavelengths, or by letting them engage in bimolecular reactions with suitable small reactants with which the host material is doped. A common feature of all projects is, that the experimental work is invariably accompanied by quantum chemical model calculations which serve on the one hand to interpret the spectroscopic observations and on the other hand to shed light on the reactivity of the observed species. Much of the insight obtained in this project arises from a synergy betwen experimental and theoretical approaches.
Direct link to Lay Summary Last update: 21.02.2013

Responsible applicant and co-applicants

Employees

Associated projects

Number Title Start Funding scheme
105217 Reactive intermediates: Spectro-scopic and Kinetic Investigations, and Quantum Chemical Modelling 01.10.2004 Project funding (Div. I-III)
121747 Reactive Intermediates: Spectroscopic Investigations, and Quantum Chemical Modelling 01.10.2008 Project funding (Div. I-III)

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