CBe5Hnn-4 (n = 2-5): Hydrogen-Stabilized CBe5 Pentagons Containing Planar or Quasi-Planar Pentacoordinate Carbons

Jin Chang Guo*, Guang Ming Ren, Chang Qing Miao, Wen Juan Tian, Yan Bo Wu, Xiaotai Wang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

52 Citations (Scopus)


The diagonal relationship between beryllium and aluminum and the isoelectronic relationship between BeH unit and Al atom were utilized to design a new series ppC- or quasi-ppC-containing species C5v CBe5H5+, Cs CBe5H4, C2v CBe5H3-, and C2v CBe5H22- by replacing the Al atoms in previously reported global minima planar pentacoordinate carbon (ppC) species D5h CAl5+, C2v CAl4Be, C2v CAl3Be2-, and C2v CAl2Be32- with BeH units. The three-center two-electron (3c-2e) bonds formed between Be and bridging H atoms were crucial for the stabilization of these ppC species. The natural bond orbital (NBO) and adaptive natural density partitioning (AdNDP) analyses revealed that the central ppCs or quasi-ppCs possess the stable eight electron-shell structures. The AdNDP analyses also disclosed that these species are all 6σ+2π double-aromatic in nature. The aromaticity was proved by the calculated negative nucleus-independent chemical shifts (NICS) values. DFT and high-level CCSD(T) calculations revealed that these ppC- or quasi-ppC species are the global minimum or competitive low-lying local minimum (Cs CBe5H4) on their potential energy surfaces. The Born-Oppenheimer molecular dynamic (BOMD) simulations revealed that the H atoms in C2v CBe5H3- and C2v CBe5H22- can easily rotate around the CBe5 cores and the structure of quasi-planar C5v CBe5H5+ will become the planar structure at room temperature; however, these interesting dynamic behaviors did not indicate the kinetic instability as the basic ppC structures were maintained during the simulations. Therefore, it would be potentially possible to realize these interesting ppC- or quasi-ppc-species in future experiments.

Original languageEnglish
Pages (from-to)13101-13106
Number of pages6
JournalJournal of Physical Chemistry A
Issue number52
Publication statusPublished - 31 Dec 2015
Externally publishedYes


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