New Molecular Geometries with Pentagonal-Pyramidal Structure.

ABSTRACT: In this work, we propose the design of molecular ions that present the same structure as the benzene dication, which has a pentagonal-pyramidal geometry. The chosen systems were obtained by replacing atoms or functional groups in C₆H₆ ²⁺ to form other species with eight valence electrons. They are C₅H₆Si²⁺, C₅H₅N²⁺, C₅H₅P²⁺, C₅H₆B⁺, and C₅H₆Al⁺. Applying a global minimum (GM) search combined with DFT computations, we were able to obtain GM candidates for all of the cases. Except for the pyridine dication, all GM candidates for the ions exhibit a pentagonal-pyramidal geometry, indicating that eig

SUBMITTER: Oliveira RR 

PROVIDER: S-EPMC12713440 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature