Dataset Information

Crystallographic identification of Eu@C2n (2n = 88, 86 and 84): completing a transformation map for existing metallofullerenes.

ABSTRACT: Revealing the transformation routes among existing fullerene isomers is key to understanding the formation mechanism of fullerenes which is still unclear now because of the absence of typical key links. Herein, we have crystallographically identified four new fullerene cages, namely, C 2(27)-C88, C 1(7)-C86, C 2(13)-C84 and C 2(11)-C84, in the form of Eu@C2n , which are important links to complete a transformation map that contains as many as 98% (176 compounds in total) of the reported metallofullerenes with clear cage structures (C2n , 2n = 86-74). Importantly, the mutual transformations between the metallofullerene isomers included in the map require only one or two well-established steps (Stone-Wales transformation and/or C2 insertion/extrusion). Moreover, structural analysis demonstrates that the unique C 2(27)-C88 cage may serve as a key point in the map and is directly transformable from a graphene fragment. Thus, our work provides important insights into the formation mechanism of fullerenes.

SUBMITTER: Bao L

PROVIDER: S-EPMC6385484 | biostudies-other | 2019 Feb

REPOSITORIES: biostudies-other

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Crystallographic identification of Eu@C2n (2n = 88, 86 and 84): completing a transformation map for existing metallofullerenes.

Bao Lipiao L Yu Pengyuan P Pan Changwang C Shen Wangqiang W Lu Xing X

Chemical science 20181217 7

Revealing the transformation routes among existing fullerene isomers is key to understanding the formation mechanism of fullerenes which is still unclear now because of the absence of typical key links. Herein, we have crystallographically identified four new fullerene cages, namely, C 2(27)-C88, C 1(7)-C86, C 2(13)-C84 and C 2(11)-C84, in the form of Eu@C2n , whi ...[more]

PMID: 30881639

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Project description:IntroductionMany trauma registries have used the Abbreviated Injury Scale 1990 Revision Update 98 (AIS98) to classify injuries. In the current AIS version (Abbreviated Injury Scale 2005 Update 2008 - AIS08), injury classification and specificity differ substantially from AIS98, and the mapping tools provided in the AIS08 dictionary are incomplete. As a result, data from different AIS versions cannot currently be compared. The aim of this study was to develop an additional AIS98 to AIS08 mapping tool to complement the current AIS dictionary map, and then to evaluate the completed map (produced by combining these two maps) using double-coded data. The value of additional information provided by free text descriptions accompanying assigned codes was also assessed.MethodsUsing a modified Delphi process, a panel of expert AIS coders established plausible AIS08 equivalents for the 153 AIS98 codes which currently have no AIS08 map. A series of major trauma patients whose injuries had been double-coded in AIS98 and AIS08 was used to assess the maps; both of the AIS datasets had already been mapped to another AIS version using the AIS dictionary maps. Following application of the completed (enhanced) map with or without free text evaluation, up to six AIS codes were available for each injury. Datasets were assessed for agreement in injury severity measures, and the relative performances of the maps in accurately describing the trauma population were evaluated.ResultsThe double-coded injuries sustained by 109 patients were used to assess the maps. For data conversion from AIS98, both the enhanced map and the enhanced map with free text description resulted in higher levels of accuracy and agreement with directly coded AIS08 data than the currently available dictionary map. Paired comparisons demonstrated significant differences between direct coding and the dictionary maps, but not with either of the enhanced maps.ConclusionsThe newly-developed AIS98 to AIS08 complementary map enabled transformation of the trauma population description given by AIS98 into an AIS08 estimate which was statistically indistinguishable from directly coded AIS08 data. It is recommended that the enhanced map should be adopted for dataset conversion, using free text descriptions if available.

Dataset Information

Crystallographic identification of Eu@C2n (2n = 88, 86 and 84): completing a transformation map for existing metallofullerenes.

Publications

Crystallographic identification of Eu@C<sub>2<i>n</i></sub> (2<i>n</i> = 88, 86 and 84): completing a transformation map for existing metallofullerenes.

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