4.6 Article

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

期刊

RSC ADVANCES
卷 8, 期 64, 页码 36521-36526

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/c8ra07664b

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资金

  1. NSFC [21720102006, 21273140, 21471092]
  2. Special Program for Applied Research on Supercomputation of the NSFC-Guangdong Joint Fund [U1501501]
  3. One Hundred-Talent Program of Shanxi Province
  4. Program for Outstanding Innovative Teams of Higher Learning Institutions of Shanxi
  5. Shanxi 1331KIRT
  6. Foundation of the State Key Laboratory of Coal Conversion [J17-018-610]
  7. Shanxi University super-computing platform

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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 sigma and 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.

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