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Article
Puckering Coordinates of Monocyclic Rings by Triangular Decomposition
Journal of Chemical Information and Modeling
  • Anthony D. Hill, Iowa State University
  • Peter J. Reilly, Iowa State University
Document Type
Article
Publication Date
3-17-2007
DOI
10.1021/ci600492e
Abstract

We describe a new method of describing the pucker of an N-member monocyclic ring using N−3 parameters. To accomplish this, three ring atoms define a reference plane, and the remainder of the ring is decomposed into triangular flaps. The angle of incidence for each flap upon the reference plane is then measured. The combination of these angles is characteristic of the ring's pucker. This puckering coordinate system is compared to existing reduced parameter systems to describe rings using a cyclohexane molecule. We show that this method has the same descriptive power of previous systems while offering advantages in molecular simulations.

Comments

Posted with permission from Journal of Chemical Information and Modeling, 47, no. 3 (2007): 1031–1035. doi:10.1021/ci600492e. Copyright 2007 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Anthony D. Hill and Peter J. Reilly. "Puckering Coordinates of Monocyclic Rings by Triangular Decomposition" Journal of Chemical Information and Modeling Vol. 47 Iss. 3 (2007) p. 1031 - 1035
Available at: http://works.bepress.com/peter_reilly/1/