Excited States Reactivity

Inés Corral Research Group

About XStatesReac
Research Group

Our research mainly focusses on the study of complex chemical systems and processes which require the use of multiconfigurational methods. This includes the description of compounds with non-standard chemical bonds and photoinitiated processes. We are particularly interested in the photochemistry and the photophysics of DNA, the mechanism of action of photosensitizers, light interaction with drugs,  the evolution of pollutants in the atmosphere, and the bonding of electron deficient systems.

Want to learn more? Take a look to our last publications and research projects!

What We Do

Selection of hot papers and cover features.

Low-lying p vacancies of the beryllium atoms inserted in 1,8-di(BeX)naphthalene (X=H, F, Cl, CN, CF3, C(CF3)3) frameworks confer on these derivatives enhanced anion affinities that surpass those of some of the strongest neutral single Lewis acids reported. This enhanced ability to bind anions permits these compounds to be considered as good anion receptors and sensors, and therefore they can be candidates for a wide range of applications in the development of new electronic devices. More information can be found in the Communication by M. Yáñez et al. on page 18322 ff.

The Cover Feature illustrates competing deactivation photophysical routes in the parent BODIPY molecule: Internal conversion, intersystem crossing and fluorescence. Rational functionalization can quench radiative and non-radiative decay to the ground state while increasing population transfer to the triplet states. This study maps the landscape of the excited-state potential energy surfaces of this system as a basis for the design of improved photosensitizers. More information can be found in the Article by M. De Vetta et al. on page 727 in Issue 9, 2019 (DOI: 10.1002/cptc.201800169).

This work investigates the photophysics of barbituric acid at different pH conditions using ab initio methods. Our calculations ascribe the most intense bands at ca. 260 nm at neutral pH and 210 nm at acidic pH conditions in the absorption spectra of this chromophore to the lowest lying ππ* transitions. Consistently with the ultrashort excited state lifetimes experimentally registered, the potential energy landscapes of both the neutral and deprotonated forms of barbituric acid combined with the interpretation of their transient absorption spectra suggest the deactivation of these systems along the singlet manifold (DOI: 10.1039/D1CP04987A).