I wish to model the thermal degradation of some imidazolate metal organic complexes. By going through the literature, I found by calculating bond dissociation enthalpy we could model the thermal degradation.
But I don't know exactly how to do that. I'm familiar with DFT (embedded in Dalton quantum chemistry package) as well as with semiempirical methods (MOPAC).
Kindly suggest the way to achieve the same by either one of the methods. Thanks in advance.
well since there are no answers so far...
DFT can do well for some metal complexes, but there are tricky cases where you do not get the right answer from DFT. If you system is small enough, you could try CCSD. If it too large for CCSD, you could try to find a DFT functional known to perform well with the metal system you are studying.
I'll also refer you to a previous question with the link below.
https://www.researchgate.net/post/How_to_calculate_Bond_dissociation_energy_BDE
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