I was wondering if there were any suggestions for the best method available with Firefly to explore the charge density and relative through-resonance and inductive contributions of various ortho, meta and para substituted functionalized aromatic systems. In particular I am looking at exploring the theoretical electron donating or withdrawing effects of potential systems of interest for nitro functionalized aromatics. I would like to find a way to compare the results of my theoretical calculations to experimental Hammet Rho type plots. I recognize that this presents some problems as we are looking at both kinetic and thermodynamic contributions in the experimental data.
Are there any ideas about this?
I had considered to look at the NBO orbitals and charges as a qualitative starting point.