Supplement 6a. Mechanism for Interchanging Apical and Equatorial Atoms in ICl5 via a C2v Transition State

A: Calculated Ground State Structure for ICl5
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/pVTZ
Viewing Tools:
Tools to view the "LeverBerry" Exchange Mechanism
  1. Turn
  2. Displacement

  3. Compare to A
  4. View one Cycle of the Vibration:

    Compare final point (b) to B
  5. Turn then select:
    • Predominant Lever-like Character:
    • Berry-like Character:
B: Calculated Ground State Structure for ICl5
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