Nanoscale Dodecahedral and Fullerene-Type Organoboroxine and Borazine Cages from Planar Building Units.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 38712765.
- Also identified by DOI 10.1021/acs.nanolett.4c01024 and PMC identifier 11100284.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Boroxine- and borazine-cage analogs to C<sub>20</sub>, C<sub>60</sub>, and C<sub>70</sub> were calculated and compared in terms of structure, strain indicators, and physical properties relevant to nanoscale applications. The results show C<sub>60</sub> and C<sub>70</sub> type cages are less strained than the smaller congener, primarily due to minimized bending in the B-arylene-B segments. The smallest cage calculated has a diameter of 2.4 nm, which increases up to 4.9 nm by either variation of the polyhedron (C<sub>20</sub> < C<sub>60</sub> < C<sub>70</sub>-type cage) or organic spacer elongation between boron centers. All calculated cages are porous (apertures ranging from 0.6 to 1.9 nm). Molecular electrostatic potential and Hirshfeld population analysis revealed both nucleophilic and electrophilic sites in the interior and exterior cage surfaces. HOMO-LUMO gaps range from 3.98 to 4.89 eV and 5.10-5.18 eV for the boroxine- and borazine-cages, respectively. Our findings provide insights into the design and properties of highly porous boroxine and borazine cages for nanoscience.