Unveiling the electronic and structural consequences of removing two electrons from BH

• Published in: Dalton transactions : an international journal of inorganic chemistry 2023-11, Vol.52 (46), p.17398-1746
• Main Authors: Hernández-Juárez, Gerardo, Vásquez-Espinal, Alejandro, Murillo, Fernando, Quintal, Alan, Ortíz-Chi, Filiberto, Zarate, Ximena, Barroso, Jorge, Merino, Gabriel
• Format: Article
• ISSN: 1477-9226; 1477-9234
• DOI: 10.1039/d3dt02652c

The notion that a regular icosahedron is unattainable in neutral B 12 H 12 has persisted for nearly 70 years. This is because 24 valence electrons are used for B-H bonds, while another 24 electrons are necessary to maintain the deltahedron, unlike the 26 used in the dianion. According to Wade-Mingos rules, the neutral system should be a deltahedron with a capped face. Nevertheless, our exploration of the potential energy surface of B 12 H 12 reveals that the global minimum is a closed-shell form with an H 2 unit attached to a boron vertex of B 12 H 10 , preserving the deltahedral boron skeleton. After an exhaustive exploration of the potential energy surface, a new, more stable neutral B 12 H 12 structure was found, featuring a 3-center-2-electron bond between B 12 H 10 and H 2 .