Publications by authors named "R Baez-Grez"
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 PDFExploring the potential energy surface of BH: an exception of the Wade-Mingos rules.
Phys 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 PDFArticle Synopsis
- The article examines the stability and bonding characteristics of EHNg compounds (with E ranging from Al to Tl and Ng from He to Rn) using advanced computational chemistry methods.
- Thermochemical calculations suggest these compounds can remain stable at low temperatures, showing strong E-Ng bonds characterized by various theoretical methods.
- Findings reveal that the chemical bond in these compounds is mainly covalent, especially for those involving heavier noble gases, while also highlighting the significant role of electrostatic interactions in bond stabilization.
Article Synopsis
- Singlet fission (SF) compounds have potential to enhance solar cell efficiency.
- Researchers used TD-DFT methods to design anti-Kasha azulene derivatives that can facilitate SF.
- Substituting azulenes with -OH (donor) and -CN (acceptor) groups shows improved SF characteristics compared to standard azulene, particularly with -CN on electrophilic carbons and -OH on nucleophilic carbons.