I am trying to find the pi-pi interaction between two phenol rings and am confused on how to go about it. I tried optimizing the geometries with 0° overlap using m062x method, but I obtained negative frequencies. I am trying the manual distortion method of rectifying the negative frequencies. Could someone tell me how I am supposed to go about finding the interaction energies?
Seems to be similar to this paper: https://arxiv.org/pdf/1601.01150.pdf
For two isolated phenol molecules in the gas phase, the tendency to form hydrogen bonds prevails over the fairly weak π-π interaction.
This can be different if they are geometrically restrained in any way, for instance when the phenol rings are bound to a larger structure, or in a closely interacting system such as a liquid or a crystal. But simulating this requires a lot more work.
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