Oxygen wagging dynamics

A COMPUTER SIMULATION OF THE RING PUCKERING AND OXYGEN WAGGING DYNAMICS IN THE So STATE OF CYCLOBUTANONE. 

A Computer Simulation of the Ring Puckering and Oxygen Wagging Dynamics 347... 

The dynamics of the dipole-dipole interaction tensor was averaged over each proton of the complex, and had a correlation time around 50 ps. Due to the rigidity of the complex, the decay in the TCP was caused by reorientation of the whole complex and the wagging motion of the water molecules. The fluctuations of symmetry was studied both from the individual water molecules distortion from their ideal symmetry positions and from the symmetry modes of the complex. The symmetry modes were well defined for the oxygen atoms in the water molecule, which show small distortions. The orientations of the water molecules, on the other hand, were too widely distributed from such an analysis to be meaningful. The time scale of the symmetry modes was in the sub-picosecond regime, much too fast to be correlated to the dipole-dipole interaction tensor. Hence, the decomposition of the total TCP into a spin part and a space part is well motivated. 

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