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Cubic C 8 : An Observable Allotrope of Carbon?
Author(s) -
Sharapa Dmitry,
Hirsch Andreas,
Meyer Bernd,
Clark Timothy
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201500230
Subject(s) - diradical , reactivity (psychology) , raman spectroscopy , observable , ab initio quantum chemistry methods , ab initio , molecule , chemistry , carbon fibers , electronic structure , computational chemistry , crystallography , materials science , atomic physics , physics , organic chemistry , excited state , medicine , alternative medicine , pathology , quantum mechanics , composite number , singlet state , optics , composite material
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.