| 10:57:35 PM PDT - Fri, Jun 2nd 2017 |
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Hello, Illustrious Members!
I desire to determine the individual Bond Dissociation Energy [Emphasis on Approximate] for any Bond in an organic molecule. I am very much aware that Bond Dissociation Energy of a particular bond is a kind of reductionism I have indulged in, while the fact is that the Energy of dissociation for a particular bond of a definite quantity of molecules is distributed along a Bell Curve for that particular amount of those molecules.
The simplification was required to convey the kind of information we'd require for our studies.
I have a query:
Let us assume one is in possession of a particular named organic reaction. In that reaction a set of reactants change into a set of products. It is very easy to observe, in those named reactions, as to which bonds have broken down to form other newer bonds.
Is it possible in NWChem to determine Individual Bond Dissociation Energy for any such Bond of those reactants and products?
Say, for Williamson's Ether Synthesis, with the reaction of sodium ethoxide with chloroethane to form diethyl ether and sodium chloride.
Here, I would need to know the average BDEs of the bond between Sodium and Oxygen in sodium ethoxide, that between carbon and chlorine in chloroethane, and that between Sodium and Chlorine in Sodium Chloride separately from the software itself.
I just used Williamson's Ether Synthesis as an example. I wish to do this for any reaction, provided it is experimentally possible.
Manually calculating BDE for any arbitrary bond is difficult, so I wish to have it done by software, like clicking on any bond and finding the BDE for the said bond.
Could I also get to look at a few png files of some molecules? Of some particular bonded atoms in a molecule?
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