I have found a transition state:
Frequencies -- -1250.5167 15.3797 20.7708
Which clearly shows a water mediated proton shift off a carbon, through the water, then the proton off the water onto a hydroxyl group, resulting in the removal of both hydroxyl and proton and a new carbon double bond.
Unfortunately, from IRC calculations I can retrace towards the reactants (water, hydroxyl group attached, single carbon bond down the backbone), but I can only move one step towards the product (step one and step two have the same energy) before it stops.
The vibration is so strong, yet one half of the IRC is inaccessible. I have tried a stepsize of 1 and 50 (default is 8 I think). Neither work.
Any thoughts would be much appreciated.
Thanks
Anthony
Dear Anthony,
It is a problem of the increment value. You should decrease the increment, otherwise the calculations will go through a high energy structure and stops.
Hoping this will be helpful,
Rafik
Dear Rafik,
What do you mean by "increment"? Do you mean "stepsize"?
Thanks
Anthony
HI,
I encountered with this problem more and how I can solve it?
did you decrease the step size and found the best result or not?
please advise me.
thanks
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