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Following the Evolution of Excited States during the Relaxation of Photoactive Compounds.
10.09.2019


Juan Sanz Garcia, MSME CT


Category: Séminaires de l'équipe CT


Lieu et heure: Salle N20bis, 3 eme étage, bâtiment Lavoisier, 14h.

 

Following the Evolution of Excited States during the Relaxation of Photoactive Compounds.


Juan Sanz Garcia, ATER au MSME équipe CT.


The study of photochemical and photophysical processes has become a standard practice for small- to medium-sized organic chromophores. In order to understand these processes it is important to characterize the potential energy surfaces (PESs) of the excited states (ESs) involved. Thus, optimization of the stationary points along these PESs is required. However, ES optimizations still represent a major challenge in computational photochemistry studies dealing with transition metal complexes (TMC). This limitation is due to the high density of electronic excited states close in energy and their complex nature. Ruthenium-nitrosyl complexes perfectly illustrate the difficulty of these computational photochemistry studies. These compounds have gained more and more interest among the scientific community over the last few decades. This ever-growing interest arises from their capability of undergoing either photorelease or photoisomerization reactions. Density Functional Theory calculations have proven to be suitable for the rationalization of these processes.[1-3] Unfortunately, many assumptions need to be made due to the limitations of the computational approaches available. Recently, we have developed a new formalism to overcome these limitations. This new method is mainly used for the optimization of ESs by tracking the state of interest computing the natural transition orbital’s overlap between consecutive steps of the procedure.[4]  This simple but robust method has proven to work even in the most difficult cases of TMC ES optimizations where standard state-tracking algorithms fail.

References:

[1] J. Sanz García et al., Inorg. Chem. 2015, 54, 8310.

[2] J. Sanz García et al., J. Mol. Model. 2016, 22, 284.

[3] J. Sanz García et al., Molecules 2017, 22, 1667.

 

 

 

 

[4] J. Sanz García et al., J. Comput. Chem. 2019, 40, 1420.

 








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