Stabilization of beryllium-containing planar pentacoordinate carbon species through attaching hydrogen atoms.

ABSTRACT: 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 CAl _n Be _m H _x ^q (n + m = 5, q = 0, ±1, x = q + m - 1) (1a-9a) by attaching H atoms onto the Be atoms in CAl₄Be, CAl₃Be₂ ^-, CAl₂Be₃ ^2-, and CAlBe₄ ^3-. 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.

SUBMITTER: Zhao XF 

PROVIDER: S-EPMC9088823 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature