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Magnesium dimer entrapped in cyclo[18]carbon: Mg2@C18.
- Source :
-
Chemical Physics Letters . Jan2022, Vol. 787, pN.PAG-N.PAG. 1p. - Publication Year :
- 2022
-
Abstract
- [Display omitted] • The size makes cyclo[18]carbon a suitable candidate to accommodate Mg 2 molecules inside to form stable endohedral Mg 2 @C 18. • Charge transfer between Mg 2 and C 18 forms stable [Mg 2 ]2+[C 18 ]2– ionic complexes. • Large binding energy and aromaticity indicate that Mg 2 @C 18 is a remarkable stable system. The recent discovery of cyclo[18]carbon has attracted widespread attention. Density functional theory (DFT) study was carried out to evaluate the viability of the encapsulation of magnesium dimer inside the all-carboatomic ring, that is, Mg 2 @C 18. Results indicated that Mg 2 @C 18 possesses a perfect endohedral structure. Charge transfer resulted in forming typical [Mg 2 ]2+[C 18 ]2– ionic complexes. The high stability of the complex could be due to the strong electrostatic interaction between the guest Mg 2 and the host C 18 ring. The structure and bonding properties of the C 18 ring of the system is different from those of pristine cyclo[18]carbon. Mg 2 @C 18 shows remarkable aromatic character. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 787
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 154338767
- Full Text :
- https://doi.org/10.1016/j.cplett.2021.139221