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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: mir on February 09, 2006, 06:49:32 AM

Title: Conformational search: methoxy arenes and M.M.
Post by: mir 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? :-)

Title: Re:Conformational search: methoxy arenes and M.M.
Post by: AWK on February 09, 2006, 12:12:58 PM

MM has an empirical parameterization