Linear carbon chains (LCCs) were successfully produced by laser generated plasmas in different solvents starting from graphite rods. An identification of the prepared carbon structures was carried out from the analysis of the UV–vis spectra. Moreover, a systematic analysis of the DFT computed structural and electronic response of both polyynic and cumulenic model molecules, as a function of the solvents with different polarity, was carried out. The comparison between the calculated UV–vis spectra of polyynes…"G. Forte, L. D’Urso, E. Fazio, S. Patanè, F. Neri, O. Puglisi, G. Compagnini, The effects of liquid environments on the optical properties of linear carbon chains prepared by laser ablation generated plasmas"
Computational and Theoretical Chemistry 997 (2012) 14–18 Abstract The molecular force field model for polyynes is developed by fitting the empirical force field potential function into intermolecular interaction potentials of various configurations including side-by-side, parallel, crossover, and head-to-head configurations calculated using the Møller–Plesset perturbation theory at MP2/6-311G(d,p) level of theory. And the force field model is applied to the molecular dynamics simulation of polyyne–methanol mixture. The calculations reveal that the polyyne molecules aggregate in bundles,…"Liqing Xie, Liuming Yan, Chao Sun, Xinluo Zhao, Force field model and molecular dynamics simulation of polyynes"
Beilstein J. Nanotechnol. 2015, 6, 480–491. doi:10.3762/bjnano.6.49 Abstract Graphene, nanotubes and other carbon nanostructures have shown potential as candidates for advanced technological applications due to the different coordination of carbon atoms and to the possibility of π-conjugation. In this context, atomic-scale wires comprised of sp-hybridized carbon atoms represent ideal 1D systems to potentially downscale devices to the atomic level. Carbonatom wires (CAWs) can be arranged in two possible structures: a sequence of double bonds (cumulenes),…"Milani A., Tommasini M., Russo V., Bassi A., Lucotti A., Cataldo F., Casari C. Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires"
Supporting Information Скачать публикацию"D. Prenzel, R. W. Kirschbaum, W. A. Chalifoux, R. McDonald, M. J. Ferguson, T. Drewello, R.R. Tykwinskia Polymerization of Acetylene: Polyynes, but not Carbyne"
Chem. Soc. Rev., 2014, 43, 3184., Received 15th January 2014. Molecules composed of a contiguous sequence of double bonds, the [n]cumulenes, share structural similarities to both of their conjugated relatives, the polyenes and polyynes. The synthesis and properties of [n]cumulenes are, however, quite different from those of either polyenes or polyynes. At an infinite length, [n]cumulenes would provide one structural form of the hypothetical sp hybridized carbon allotrope carbyne, while shorter derivatives offer model compounds to…"Johanna A. Januszewski and Rik R. Tykwinski Synthesis and properties of long [n]cumulenes (n>5)"
PUBLISHED ONLINE: 19 SEPTEMBER 2010 | DOI: 10.1038/NCHEM.828 Carbyne is an allotrope of carbon composed of sp-hybridized carbon atoms. Although its formation in the laboratory is suggested, no well-defined sample is described. Interest in carbyne and its potential properties remains intense because of, at least in part, technological breakthroughs offered by other carbon allotropes, such as fullerenes, carbon nanotubes and graphene. Here, we describe the synthesis of a series of conjugated polyynes as models for…"Wesley A. Chalifoux and Rik R. Tykwinski Synthesis of polyynes to model the sp-carbon allotrope carbyne"