Puckering coordinates of monocyclic rings by triangular decomposition.
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.
Hill
Anthony D
AD
Department of Chemical and Biological Engineering, 2114 Sweeney Hall, Iowa State University, Ames, Iowa 50011, USA.
Reilly
Peter J
PJ