In this reply to the preceding paper by K. Jindal, A. Majumdar, and R.
View Article and Find Full Text PDFCorrection for 'Designing potentially singlet fission materials with an anti-Kasha behaviour' by Ricardo Pino-Rios , , 2024, , 15386-15392, https://doi.org/10.1039/D4CP01284D.
View Article and Find Full Text PDFThis 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.
View Article and Find Full Text PDFPhys Chem Chem Phys
November 2024
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.
View Article and Find Full Text PDFIn 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.
View Article and Find Full Text PDF