Subject: RE: CCL:Re: CCL:HyperChem: Incorrect geometries in amines

From: <[email-masked]>
Date: Wed, 3 Dec 97 21:51:51 EST

I think the MM+ forcefield is OVERcompensating for the interaction
betwen the nitrogen atom & the pi-system.  If memory serves, the geometry
around the N in aniline is "more planar" than in methyl amine, but not "truly
planar".

        I would recommend checking the literature for structural studies on
aniline, or running ab initio calculations [6-31G(p,d) or DZP at least]
optimizing aniline & cyclohexylamine to check this.

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