Supplement 4a. Mechanism for Interchanging Apical and Equatorial Atoms in BrF5 via a Cs Transition State

A: Calculated Ground State Structure for BrF5
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 StateB3LYP/pVTZ
Viewing Tools:
Tools to view the "Chimeric" Exchange Mechanism
  1. Turn
  2. Displacement
  3. then
    Compare to A
  4. View one Cycle of the Vibration:

    Compare final point (b) to B
  5. Turn then select:
    • Turnstile-like Character
    • Lever-like Character
    • Berry-like Character
B: Calculated Ground State Structure for BrF5
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