The Carbon Mainframe Structure of cis-trans-1,3-difluoroacetone
The carbon-13 backbone structure of 1,3-difluoroacetone has been obtained and reported for the first time. This was achieved through the collection of singly substituted 13C isotopologue rotational spectra at each carbon position. The rotational constants for each isotopologue have been determined and are reported for the first time. Kraitchman coordinates and second moment analysis verify the structure determined by previous literature studies and are presented
G. S. Grubbs, "The Carbon Mainframe Structure of cis-trans-1,3-difluoroacetone," Journal of Molecular Structure, vol. 1128, pp. 263-267, Elsevier, Jan 2017.
The definitive version is available at http://dx.doi.org/10.1016/j.molstruc.2016.08.073
Center for High Performance Computing Research
Keywords and Phrases
Molecular Structure; Structure (Composition); 1,3-Difluoroacetone; Backbone Structures; CP-FTMW; Isotopologues; Literature Studies; Rotational Constants; Rotational Spectra; Rotational Spectroscopy; Microwave Spectroscopy
International Standard Serial Number (ISSN)
Article - Journal
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