Skip to main content
. Author manuscript; available in PMC: 2012 Aug 17.
Published in final edited form as: J Am Chem Soc. 2011 Jul 22;133(32):12350–12353. doi: 10.1021/ja2033734

Figure 2.

Figure 2

Figure 2

a Structures and parameters used for DFT and QMD analyses; b low energy conformers and energy barriers for interconversion from DFT calculations; c preferred conformers from QMD calculations. All energies shown are the free energies (ΔGº) in kcal/mol.