Dear researchers,
I am seeking information about the availability of software and methods that can be utilized to determine the bond-dissociation energy of various organic compounds. Could you kindly provide me with details on any software or approaches that can accomplish this task? Your assistance in this matter would be greatly appreciated.
Thank you.
It depends on the specific bond's nature. Ultimately you have to plot the GS PEC up to the dissociation limit. The following article might help you... Article Theoretical Calculation of Bond Dissociation Energies and En...
Sagar Vadhel Minaxi Vinodkumar
As per the my knowledge when we draw potential energy curve over any perticular bond, then it is a zero-point enegies of the stretch or compressed bond's molecule. Whenever we do this, will it be the atoms arrangment are the same as their in molecule? As per i know it will be not same... So whatever we gave treatment it will find zero-point energy over the ignoring other all molecular dynamics, which may not give accurate answer of BDE of the perticular bond... So, as such potential energy curves for polyatomic molecule is very very difficult. I can be wrong also... Any experts can correct me if i'm wrong...
Yep, you can estimate it using DFT. Notably, the accuracy of the value will depend highly on the method, so in general you want to have a server dedicated to just calculations and do some benchmarking/testing of various approaches. Some software is free (e.g. ORCA) but others are paid (e.g. Gaussian). I use Gaussian for my calcs and have calculated BDFEs before. Unless you are going to dedicate a ton of time and energy to get into DFT yourself, I recommend collaborating with someone who already has the expertise.
Kyle
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