Supplement 3a. Mechanism for Interchanging Apical and Equatorial Atoms in ClF5 via a C2v Transition State

A: Calculated Ground State Structure for ClF5
Viewing tools:

Impose a red/orange/blue color scheme to follow the atoms undergoing exchange:
Begin and stay equatorial red
Begin equatorial and become apical orange
Begin apical and become equatorial blue
 		Calculated Transition State B3LYP/cc-p5Z
Viewing Tools:
Tools to view the "LeverBerry"
  1. Turn Vibrational
  2. Displacement
  3. then
    Compare to A
  4. View one Cycle of the Vibration:

    Compare final point (b) to B
  5. Turn then select one
    • Lever-like Character
    • Berry-like Character
B: Calculated Ground State Structure for ClF5
Viewing tools:


Impose a red/orange/blue color scheme to follow the atoms undergoing exchange:
Begin and stay equatorial red
Begin equatorial and become apical orange
Begin apical and become equatorial blue