Abstract
AbstractThe results of UFF and AM1 calculations for CNH2N hydrocarbon trefoil knots are reported for the range of N from 12 to 59 and used to discuss stabilities of knots and size‐dependent trends in their structural parameters. Other types of molecular knots, including figure‐eight and five‐crossing knots, were identified on MM3 and UFF potential energy surfaces of C30H60 and C50H100. A simple tubular model of molecular knots is discussed and used to identify the minimum size of a knot that has no excess energy due to its topology. Predictions of the tubular model are consistent with UFF and AM1 results. Copyright © 2004 John Wiley & Sons, Ltd.
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