Symmetry analysis of periodicity and internal torsional conformers around a single bond |
| |
Authors: | Jorge R Letelier Ying-Nan Chiu Gerald Zon |
| |
Institution: | Center for Molecular Dynamics and Energy Transfer, Department of Chemistry, The Catholic University of America, Washington, DC 20064 U.S.A. |
| |
Abstract: | A simple formula to predict the number of equivalent conformations upon internal rotation around a single bond is derived. If the separate parts A and B, of a single bonded molecule A-B, possess Na and Nb symmetry planes that contain the single bond, the number of symmetrical conformations is found to be Z = NaNb/J, where J is the number of these planes which are common. The energy potential for internal rotation then has a period of 2π/Z. Unsymmetrical conformations are infinite in number, but are shown to occur in infinite sets, each set with 2NaNb/J equivalent conformations. Extension to three-center molecules is also made. |
| |
Keywords: | Present address: Departamento de Química Facultad de Ciencias y Matamáticas Universidad de Chile Santiago Chile |
本文献已被 ScienceDirect 等数据库收录! |
|