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 In Focus

Modeling of new molecules and materials with special optical propertie

Published 2000-01-10

"Design and characterization of non-linear optical properties of organometallic systems through theoretical calculations" which is a joint collaboration project between Theoretical Chemistry, Royal Institute of Technology, Stockholm, Sweden, and Departamento de Quimica, Universidade Federal de Minas Gerais, Belo Horizonte, Brazil is led by Professor Hans Ågren on the Swedish side and by Amary Cesar Fereirra on the Brasilian side. The collaboration focuses on modeling of new molecules and materials with special optical properties and started in 2001.

The project, which is supported by STINT, is led by Hans Agren on the Swedish side and by Amary Cesar Fereirra on the Brasilian side. The collaboration focuses on modeling of new molecules and materials with special optical properties.

Amary Cesar Feriera was during the late 80´ies a PhD student of Hans Agren at the University of Uppsala, funded by CNPq in Brasil. This fact is the true origin of the current project. At that time, though, they did not work on the subject of the present collaboration on optical properties. At that time it was more photoelectron and X-ray spectroscopies that were of interest to them. But one thing is in common between now and then, namely that it was/is all about theory and modelling, in particular modelling using computers. This is easier now than before because computers are so much better, and because the models now are so much more precise.

Despite these differences the essence of our work is the same. With the help of the computers we optimize structures of molecules, we compute their spectra and their (now optical) properties. We compare results with experimental data and try in that way to understand the data. In some cases the models are too crude, and then we need to find the proper way to refine the models. Understanding is thus the basic goal of all this work, and through the understanding we hope to be able to predict something really new using such a theoretical/ modelling approach and to find new materials with the optical properties one is looking for.

Some interesting results along that line has actually already been obtained; We have predicted some organometallic porphyrin and platinum containing compounds with special non-linear coefficients which make them interesting for optical control, precisely what was intended at the beginning of the project. However, much more remains to be done.

We involve several PhD students in this work. Four of them from Brasil have been here, one of them twice already actually. At present Viviane Costa Felicissimo and Freddy Guimaraes Alvarez are here for several months. Previously we had Antonio Norongha and Marcia Barsottelli Procopio visiting our group. They are all Amary Cesars students, and their visits here, supported by STINT, are parts of their PhD education.

Viviane and Freddy are visiting for a longer period. Apart from the special research projects they are working on, they take part in two of our PhD courses. They also learn to use our (and other) softwares for molecular modelling, in particular the DALTON program, which is the main modelling vehicle produced by our group. This is knowledge that hopefully is useful not only for themselves and their PhD work but also for the group in Belo Horizonte as a whole.

"The transfer of knowledge" is, however, not only one-way; Hans Agren and Dan Jonsson have both paid visits in Belo Horizonte, and besides giving lectures, they have learned a lot from the activities at the department there. Theoretical Chemistry is actually a very active field in Brazil, and Hans and Dan also took the opportunity to visit other laboratories in Brazil (Rio, Sao Paolo, and Campinas), and both also visited the yearly Brasilian theoretical chemistry conference in Caxambu giving invited talks (2002 and 2003).

Hans Ågren

Senast uppdaterad: 04-10-12 12:36

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