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How quickly do knotty molecules lose their energy as they grow?
Author(s) -
Dhaliwal Manjinder,
Weinberg Noham
Publication year - 2004
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.796
Subject(s) - chemistry , trefoil , knot (papermaking) , molecule , molecular dynamics , potential energy , computational chemistry , crystallography , physics , quantum mechanics , organic chemistry , chemical engineering , archaeology , engineering , history
The results of UFF and AM1 calculations for C N H 2 N 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 C 30 H 60 and C 50 H 100 . 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.