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Re: Preferred Method with Firefly for Exploring Charge Density and Resonance with Substituted Aromatics

Alex Granovsky

Dear Thomas,

I'd suggest to use XMCQDPT2 followed by NBO analysis.

All the best,

On Fri Feb 17 '12 9:41pm, Thomas Patko wrote
>Dear Firefly Users:

>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.



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