DFT Study of some heterocyclic based compound is being done in solvents of different polarity. It was observed that the potential energy barrier in methanol comes out to be exceptionally high. What could be the possible reason for it?
Sorry, that's too unspecific. The barrier for what process? Intramolecular? Intermolecular? Rearrangement/substitution/addition? What heteroatoms are in the heterocycle?
Its an intramolecular proton transfer from hydroxyl Hydrogen to Nitrogen atom.
OK, proton transfer gets interesting. Follow-ups:
What other solvents have you tried? Was methanol the only protic solvent you calculated?
In the calculated transition state, can you identify a differing geometric feature compared to the other solvents?
How many solvent molecules did you incorporate and how was it done? Full-scale DFT for everything or DFT-semiempiric embedding?
On a technical level: is the energy rise only there with one functional or did you try several? Hydrogen bonds can be tricky to calculate.
[I'm not saying I'm an expert on all of these points, but each of these questions might lead to the explanation.]
I have used water also and haven't observed any different geometric form. Full scale DFT has been incorporated.
The increase is with the only one functional I have used.
hi,
What are your structural component it is more important. Since methanol is highly polar protic solvent your structure may be more actively dispersed in methanol and are exceptinally high@neha aggarwal
- Badges
- Science topic