Quantum analysis and control of chemical reactionsOur work is aimed at the microscopic understanding of chemical reactions and posterior control of such reactions using external laser fields. Controlling chemical reactions has exerting fascination since ever. In every chemical reaction, there is a product whose yield wants to be maximized or a waste product which wants to be minimized. Long is known that, external factors like pressure,temperature or a catalizator can provide initial conditions, such that a particular reaction takes place in a certain direction. But some reactions simply do not take place under such 'standard' external perturbations.
How about using a external field to manipulate 'on the fly' the internal
dynamics of a reaction? Well, this was the dream of the laser chemistry:
to employ a laser which is tailored to manipulate the chemical reaction and
guide it to a desired product. Nowadays, the new generation of lasers of duration of
femtoseconds (1 fs=0.000000000000001 seconds!) is becoming the old dream true. Our work is based on theoretical simulations of different photochemical reactions, which either are not yet experimentally verified, or have been experimentally demonstrated but need a better physical and chemical insight. The chemical reactions are first characterized using quantum chemical methods; then, the time evolution of the light-driven reaction is modeled using first principle quantum dynamical calculations, and finally, appropriate laser pulses are optimized. As a result, the mechanism of a molecular reaction can be explained and, hopefully, manipulated in order to achieve a desired product or increase a particular chemical yield. The current processes we are focused are bond breaking or control of isomerization. Applications go from organic to medicinal chemistry. We work at optimizing a particular product in organic and organometallic systems. We can control struture and functionality, and this serves to atmospheric chemistry, biology and even nanotechnology. Few examples include:
Most of this work is done in the frame of different NETWORKS:
|
