Cubic C-8: An Observable Allotrope of Carbon?

Journal article


Publication Details

Author(s): Sharapa D, Hirsch A, Meyer B, Clark T
Journal: Chemphyschem
Publisher: Wiley-Blackwell / Wiley-VCH Verlag
Publication year: 2015
Volume: 16
Journal issue: 10
Pages range: 2165-2171
ISSN: 1439-4235


Abstract


Ab initio and DFT calculations are used to investigate the structure, electronic properties, spectra and reactivity of cubic C-8, which is predicted to be aromatic according to Hirsch's rule. Although highly strained and with a small amount of diradical character, the carbon cube represents a surprisingly deep minimum and should therefore be observable as an isolated molecule. It is, however, predicted to be very reactive, both with itself and triplet oxygen. Calculated IR, Raman, and UV/Vis spectra are provided to aid identification of cubic C-8 should it be synthesized.



FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Hirsch, Andreas Prof. Dr.
Lehrstuhl für Organische Chemie II
Meyer, Bernd Prof. Dr.
Professur für Computational Chemistry
Sharapa, Dmitry
Computer-Chemie-Centrum


How to cite

APA:
Sharapa, D., Hirsch, A., Meyer, B., & Clark, T. (2015). Cubic C-8: An Observable Allotrope of Carbon? Chemphyschem, 16(10), 2165-2171. https://dx.doi.org/10.1002/cphc.201500230

MLA:
Sharapa, Dmitry, et al. "Cubic C-8: An Observable Allotrope of Carbon?" Chemphyschem 16.10 (2015): 2165-2171.

BibTeX: 

Last updated on 2019-21-07 at 07:33