Publications by authors named "R Pino-Rios"

Correction for 'Designing potentially singlet fission materials with an anti-Kasha behaviour' by Ricardo Pino-Rios , , 2024, , 15386-15392, https://doi.org/10.1039/D4CP01284D.

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This study evaluates the ability of the GFN2-xTB method and Conceptual Density Functional Theory-derived tools to predict local reactivity in large systems. Carbon-based systems such as C, C, Li@C, C, C, C, and C have been used as test sets, and the orbital-weighted dual descriptor was employed to identify nucleophilic and electrophilic regions, providing a comprehensive analysis of their reactivity patterns. The results confirm that the GFN2-xTB method accurately reproduces reactivity profiles observed experimentally and at the DFT level, particularly in well-known fullerenes like C and C.

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An analysis of the potential energy surface of BH which, according to Wade-Mingos rules should have a tetrahedral structure, is presented. Our results indicate that the global minimum has a planar diamond-like boron skeleton and that the nearest local minimum lies 7.8 kcal mol above it.

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In this study, the excited state (anti)aromaticity of archetypal rings: benzene, cyclobutadiene, and cyclooctatetraene, was investigated using the energetic criterion by calculating aromatic stabilization energies. Calculations were performed at the multiconfigurational level, including dynamic correlation effect corrections using the N-electron valence state perturbation theory (NEVPT2) method. Results were compared with previously published data based on the magnetic and delocalization criteria.

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