C22H46: The smallest open 31-knotted alkane by computer-aided design

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C22H46: The smallest open 31-knotted alkane by computer-aided design (EN)

Krinas, C. S. (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Krinas, C. S. (EN)

The program MolKnot [Chem. Phys. Lett. 433 (2007) 422-426] has been used in order to detect the smallest ever-reported alkane configured to an open-knotted shape with three crossings Q 1). High level ab initio calculations support our findings that 22 carbon atoms are enough to create a knotted polyethylene strand with open ends. These tight open molecular knots exhibit unusually distorted geometric characteristics as multiple extended CC bonds (maximum bond length similar to 1.70 angstrom.) and several large C (C) over capC bond angles (maximum bond angle similar to 145 degrees). The energy decomposition shows that the strain mainly affects the valence angles of the entangled structure. We observed that this 22-knotted carbon atoms' region remained almost intact as a part of alkanes with longer chain lengths. (c) 2007 Elsevier Inc. All rights reserved. (EN)

molecular knots (EN)

J Mol Graph Model (EN)



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