Nitrogen <i>versus</i> carbon in planar pentacoordinate environments supported by Be<sub>5</sub>H<sub>n</sub> rings
Jian‐Hong Bian, Bo Jin, Xuefeng Zhao, Rui Sun, Caixia Yuan, Cheng-Yong Zhou, Yan‐Bo Wu
Abstract
(5A) adopted perfect planar structures. The electronic structure analyses revealed that the N atoms in 0A-5A were involved in four doubly occupied orbitals, including three six-center two-electron (6c-2e) σ bonds and one 6c-2e π bond. Therefore, these ppN species not only obey the octet rule, but also possess the interesting σ and π double aromaticity, which contributes to the stabilization. Consequently, 2A, 4A, and 5A are charged kinetically viable global energy minima, and are suitable for the gas phase generation and spectroscopic characterization.
Topics & Concepts
PlanarNitrogenCarbon fibersCrystallographyChemistryMaterials scienceOrganic chemistryComputer scienceComputer graphics (images)Composite materialComposite numberBoron and Carbon Nanomaterials ResearchHydrogen Storage and MaterialsMXene and MAX Phase Materials