Dear Researchers,
I have synthesized two different compounds which is having a different number of atoms count, but similar type of atoms (i.e C, H, N, Ag). One structure is tetranuclear in nature another one is trinuclear in nature (the structure is enclosed). I want to compare the energy (Gibbs free energy, or total energy) calculated by DFT methods in gaussian. Please suggest to me a way to do it.
In your case, to compare the energy, optimize both the structures and another Py-Py separately. Now second structure and Py-Py ia as a whole isoelectric with the first one.
Calculate heat of formation.
You can compare free energy of the reaction used to make it or some hypothetical reaction like a homodesmic reaction scheme.
Or compare inter conversion between them.
It is up to you to decide what to calculate based on your objective/requirements(s)
you can use b3lyp/6-31g** em=gd3bj scrf(SMD,solvent=water), and use pseudopotential such as SDD for Ag , for the optimization of your two molecules and then use b3lyp/def2tzvp em=gd3bj scrf(SMD,solvent=water) for the SP energy calculation
Nian Binbin I did this calculation, but I want to compare the energy of both the complex.
You might look at these structures as polymers of (Ag-Py-Py). If you divide the energy of the tetramer by 4 and the trimer by 3, you can compare the energy per unit in each case. Any difference you see will be due to factors such as bonding, steric strain, etc. This will allow you to say whether it is more favorable to form the tetramer than the trimer, etc.
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