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Topic: Conformational search: methoxy arenes and M.M.  (Read 5067 times)

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Offline mir

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Conformational search: methoxy arenes and M.M.
« on: February 09, 2006, 06:49:32 AM »
I have just made all the 58 derivatives of Benzene in Spartan, from 1 to 4 substituents. The substituent types are methoxy and methyl groups. When I performed a conformational search with Molecular mechanics (MM), the conformer showed up  amazingly correct compared to experimental results.

How can that be, that MM is so accurate? How does MM take account for p-orbital conjugation effects with oxygen? Is it just mere luck? :-)
No single thing abides, but all things flow.
Fragment to fragment clings, and thus they grow
Until we know and name them.
Then by degrees they change and are no more
The things we know.
- Titus Lucretius Carus

Offline AWK

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Re:Conformational search: methoxy arenes and M.M.
« Reply #1 on: February 09, 2006, 12:12:58 PM »
MM has an empirical parameterization
« Last Edit: February 09, 2006, 12:13:29 PM by AWK »

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