Dear All,
I need to compute the bond strength between two atoms, in a molecule with 20 different atoms. I already have the relaxed structure from DFT and the forces acting on each atom, but I don't know how to find the strength of each bond (e.g. C-H, N-H and so on) to check which one is stronger or weaker to see which atom is going to be replaced in an acqueous solution.
Thank you for the answer/suggestions,
Best regards
Dear Federico Parisi ,
I could suggest you what my ancient research group made:
Article A New Way for Probing Bond Strength
Developped through IGM (Independent Gradient Model) methodology born in Reims. The software IGMPlot is freely available:
http://igmplot.univ-reims.fr/
Concerning the energy of dissociation, another useful software is KistHelp but you need to calculate for each bond...
http://kisthelp.univ-reims.fr/
Hope this could help you !
yes, using the difference between the energy of your full system and the energies of the separated fragments. You may also calculate the thermal contributions for obtaining data at temperatures different from zero Kelvin.
I exactly join the answer of Prof. Hadi Jabbar Alagealy , you will need to calculate the bond enthalpy energy (in the case of 0 K) by calculating at first the energy of your reagent and then the energy of your products (homolytic breaking). A simple frequency calculation should provide enough thermochemistry information to be used to make the difference. As stated in my first answer, to facilitate this, you could use KistHelp and see for different temperature just by "clicking" in the right boxes of this software.
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