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Stabilization of beryllium-containing planar pentacoordinate carbon species through attaching hydrogen atoms
- Zhao, Xue-Feng, Bian, Jian-Hong, Huang, Fang, Yuan, Caixia, Wang, Qiang, Liu, Ping, Li, Debao, Wang, Xiaotai, Wu, Yan-Bo
- RSC advances 2018 v.8 no.64 pp. 36521-36526
- aluminum, beryllium, carbon, energy, hydrogen
- The diagonal relationship between beryllium and aluminum and the isoelectronic relationship between BeH unit and Al atom were utilized to design nine new planar and quasi-planar pentacoordinate carbon (ppC) species CAlₙBeₘHₓq (n + m = 5, q = 0, ±1, x = q + m − 1) (1a–9a) by attaching H atoms onto the Be atoms in CAl₄Be, CAl₃Be₂⁻, CAl₂Be₃²⁻, and CAlBe₄³⁻. These ppC species are σ and π double aromatic. In comparison with their parents, these H-attached molecules are more stable electronically, as can be reflected by the more favourable alternative negative–positive–negative charge-arranging pattern and the less dispersed peripheral orbitals. Remarkably, seven of these nine molecules are global energy minima, in which four of them are kinetically stable, including CAl₃Be₂H (2a), CAl₂Be₃H⁻ (4a), CAl₂Be₃H₂ (5a), and CAlBe₄H₄⁺ (9a). They are the promising target for the experimental realization of species with a ppC.