I am trying to model a transition state (TS) for the RDS of well known beta-glucoside hydrolysis reation pathway. I have tried modelling guess structures and so far wasn't able to achieve desired TS on optimization. This follows a SN2-like substitution but with several bond breaking and formations. Is it possible to use energy profile approach for this kind of TS modelling. I have attached the relevant reaction pathway with this.
PS. I am using Q-Chem (Spartan GUI) code for QM optimizations.
Thank you
Mr. Dinuka,
You need IRC analysis. You can check its availability in your code.
You should check HF energies of various structures before link died. You copy cardinates of more stable structure and further submit it for optimization. Or you can use qst2 or qst2 method for TS
Thank you sir for your suggestions.
Dr. Nand Kishor Gour, i tried following Qst2 and qst3 methods. But due to the difficulty in atom numbering i am not using it.
Bojidarka B. Ivanova sir i still havent figured out the TS as mentioned above. All the attempts have been either deviated from the desired TS or ended up in nothing. My next step is to carry out IRC analysis.
- Badges
- Science topic