Letter/Communication
Nanoscale Dodecahedral and Fullerene-Type Organoboroxine and Borazine Cages from Planar Building Units
Nano letters, Vol.24(19), pp.5824-5830
05/15/2024
DOI: 10.1021/acs.nanolett.4c01024
PMCID: PMC11100284
PMID: 38712765
Appears in UI Libraries Support Open Access
Abstract
Boroxine- and borazine-cage analogs to C-20, C-60, and C-70 were calculated and compared in terms of structure, strain indicators, and physical properties relevant to nanoscale applications. The results show C-60 and C-70 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-20 < C-60 < C-70-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.
Details
- Title: Subtitle
- Nanoscale Dodecahedral and Fullerene-Type Organoboroxine and Borazine Cages from Planar Building Units
- Creators
- Mario Sanchez - Centro de Investigación en Materiales AvanzadosJonas Baltrusaitis - Lehigh Univ, Dept Chem & Biomol Engn, Bethlehem, PA 18015 USAMaria G. Vasquez-Rios - University of IowaGonzalo Campillo-Alvarado - University of Illinois Urbana-ChampaignLeonard R MacGillivray - University of Iowa, ChemistryHerbert Hopfl - Universidad Autónoma del Estado de Morelos
- Resource Type
- Letter/Communication
- Publication Details
- Nano letters, Vol.24(19), pp.5824-5830
- Publisher
- American Chemical Society
- DOI
- 10.1021/acs.nanolett.4c01024
- PMID
- 38712765
- PMCID
- PMC11100284
- ISSN
- 1530-6984
- eISSN
- 1530-6992
- Number of pages
- 7
- Grant note
- ACI-1053575 / Consejo Nacional de Ciencia y Tecnologia (CONACyT) NS-202222588; FSU-202118942 / National Science Foundation; National Science Foundation (NSF) Canada Excellence Research Chairs , Division of Chemistry; National Science Foundation (NSF); NSF - Directorate for Mathematical & Physical Sciences (MPS) Secretaria de Educacion, Ciencia, Tecnologia e Innovacion (SECTEI) de la Ciudad de Mexico Reed College M. J. Murdock Charitable Trust
- Language
- English
- Date published
- 05/15/2024
- Academic Unit
- Chemistry
- Record Identifier
- 9984688758102771
Metrics
3 Record Views