I'm using electrostatic potentials to analyze which sites are the most likely to be proton acceptors in a substrate. Based on these calculations, the site which I believe is the proton acceptor is not as electron rich as other sites in the substrate. However, the DFT calculated raman bands when that site is protonated agree more with the experimental raman bands than the ones for the sites predicted to be more electron rich.
If you had not added the electrostatic potential argument, I would intuitively have said that an electron rich area has a stronger basicity than an electron poor one which would agree with your DFT/Raman combo.
How exactly have you done these electrostatic potential calculations and how big is the energy differenc you received from there?
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