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Reactive intermediates: Spectro-scopic and Kinetic Investigations, and Quantum Chemical Modelling

English title Reactive intermediates: Spectro-scopic and Kinetic Investigations, and Quantum Chemical Modelling
Applicant Bally Thomas
Number 105217
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 01.10.2004 - 30.09.2006
Approved amount 265'739.00
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Keywords (7)

Reactive Intermediates; Marix Isolation; Time Resolved Spectroscopy; Quantum Chemitstry; low-temperature spectroscopy; matrix isolation; computational chemistry

Lay Summary (English)

Lay summary
The ability to predict and control the outcome of chemical reactions, be it in biology or technology, frequently re-quires knowledge of the key reaction intermediates. The present research project focusses on the study of such normal-ly very fleeting species (charged and uncharged radicals, nitrenes, carbenes) under conditions where they persist suffi-ciently long to be probed by conventional spectroscopic means. To this end, suitable precursors are embedded in inert gas matrices at 10K where the targeted reactive intermediates are then generated by photolysis or radiolysis of these precursors. The electronic and vibrational spectra of the resulting species contain valuable information that is used to confirm or reject hypotheses with regard to the identity and the structure of reactive intermediates. 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 reac-tants 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


Associated projects

Number Title Start Funding scheme
113268 Reactive Intermediates: Spectroscopic and Kinetic Investigations, and Quantum Chemical Modelling 01.10.2006 Project funding (Div. I-III)
67881 Reactive intermediates in low-temperature matrices: Spectros- copic investigations and quantum chemical modelling 01.10.2002 Project funding (Div. I-III)