Rep:Mod:pm08inorg4

Experiment 4 - Fluxional Process of the [B₃H₈]^- Anion

The ground state geometry of the [B₃H₈]^- anion was modelled, and the resulting geometry shown below, left. Using a QST2 type calculation, the TS of the fluxional process proposed, by rotation of one BH₃ unit was calculated, and optimised. The vibration along the reaction coordinate is shown, as well as a static TS structure. Notice the BH₃ unit has undergone a half rotation.

Arachno Borane Ground State Optimised Ground State

Arachno Borane Fluxional Transition State Optimised Transition State Vibration

Arachno Borane Fluxional Transition State Optimised Transition State Static

The log files of these two calculations are available here:

Ground State: [1]

Transition State: [2]

Calculation to the DFT B3LYP 6-31G(d,p) level.

---