The carbohydrate glycosylphosphatidylinositol anchor chain under mechanical stress

Brzyska, Agnieszka; Korycki, Paweł; Woliński, Krzysztof

doi:10.1016/j.carres.2022.108702

Cited by 1 publication

(1 citation statement)

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“…These forces are constant in magnitude, but their directions are changing according to the atom’s positions during geometry optimization. The EGO method was successfully applied in many cases including conformational transitions in the pyranose ring [ 27 ], isomerization of stilbene and azobenzene [ 28 , 29 ] and also in studies of structural changes due to mechanical stress in polysaccharides [ 30 , 31 , 32 , 33 , 34 ]. In the current study, we apply that methodology for initiating chemical reactions within or between cyclo[18]carbons and analyze the chemical properties of several new carbon allotropes obtained in such a way.…”

Section: Introductionmentioning

confidence: 99%

From Cyclo[18]carbon to the Novel Nanostructures—Theoretical Predictions

Brzyska

Pańczyk

Woliński

2022

IJMS

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In this paper, we present a number of novel pure-carbon structures generated from cyclo[18]carbon. Due to the very high reactivity of cyclo[18]carbon, it is possible to link these molecules together to form bigger molecular systems. In our studies, we generated new structures containing 18, 36 and 72 carbon atoms. They are of different shapes including ribbons, sheets and tubes. All these new structures were obtained in virtual reactions driven by external forces. For every reaction, the energy requirement was evaluated exactly when the corresponding transition state was found or it was estimated through our new approach. A small HOMO–LUMO gap in these nanostructures indicates easy excitations and the multiple bonds network indicates their high reactivity. Both of these factors suggest that some potential applications of the new nanostructures are as components of therapeutically active carbon quantum dots, terminal fragments of graphene or carbon nanotubes obtained after fracture or growing in situ in catalytic reactions leading to the formation of carbonaceous materials.

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