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

Alex Granovsky
gran@classic.chem.msu.su


Dear Thomas,

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

All the best,
Alex


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.

>Cheers,

>Thomas


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