Náš chemik na obálke prestížneho vedeckého časopisu

Using TD-DFT to probe the nature of donor-acceptor Stenhouse adduct (DASA) photochromes

Dr. A D. Laurent Dr. M. Medved' Prof. D. Jacquemin  
Dr. A D. Laurent Dr. M. Medved' Prof. D. Jacquemin Homepage:

The front cover artwork is provided by University of Nantes (France) and Matel Bel University in Banská Bystrica (Slovakia). The image shows the vibrationally-resolved spectra of the open DASA isomer. Read the full text of the article at 10.1002/cphc.201600041.

What is the most significant result of this study?

We show that the two isomers of the very recently developed DASA switches are almost isoenergetic, which is unusual in purely organic compounds. Such result was reached using first-principle calculations. We also investigate the nature and shape of the optical spectra of the two isomers for the first time.

How did the collaboration started?

The French-Slovak collaboration between the two teams started many years ago, with the aim to constantly tackle new scientific challenges related to both fundamental and applied aspects of quantum chemistry. This collaboration is supported by joint projects (e.g., recently ITMS and PHC programs) and is based on scientific and human complementaries.

 What future opportunities do you see?

Our work shows that the applied computational protocol (i.e. TD-DFT/cLR-PCM) can successfully be used to describe the structural, thermodynamic and spectral characteristics of organic compounds exhibiting reversible photochromism capturing even subtle structural differences, which opens the door to design new photochromes with improved properties and also to model their behaviour in thermal and photochemical reactions.

The authors thank Campus France for support in the framework of the PHC STEFANIK 2016 (35646SE) and to the Slovak Research and Development Agency (SK-FR-2015-0003). D.J. acknowledges the European Research Council (ERC) financial support in the framework of a Starting Grant (Marches - 278845)


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doc. RNDr. Miroslav Medveď, PhD.

doc. RNDr. Miroslav Medveď, PhD.

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