M-H2O + Im ------> M-Im + H2O
where M = metal complex, Im = imidazole
Dear Siddhartha S. Baisya,
You conduct a reaction coordinate for the approach of M with the pyridinic nitrogen (-N=). For example if the distance M-------N is 5 A, you start the approach in increment of 0.2 A. To reach M-N distance of 2 A you need 15 steps of 0.2 A each step.
Upon the approach of M towards N the water breaks from the metal to give unbound H2O (I expect that the release of H2O will be immediately after reaching the transition state).
Hoping this will be helpful,
Rafik
Mr. Baisya,
Please pay attention to:
http://www.gaussian.com/g_whitepap/qst2.htm
Dear Siddhartha,
There are three popular methods to model a reaction:
1. QST2
2. QST3
3. Initial guess (with or without potential energy scanning).
Mind it, Reaction modelling is a very tricky art and please start from very simple systems.
Please go through the pages i have attached ,,hope it will help
Good Luck!!!!!!!!!!!!!!!!
with regards Haamid R Bhat
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