Subject: Barrelene

From: "Douglas A. Smith Ph.D." <[email-masked]>
Date: Mon, 28 Jul 1997 16:21:07 -0400

I need some help, references, etc.

I know a number of years ago Lou Allinger did some ab initio calculations
on barrelene, i.e., bicyclo[2.2.2]actatriene.  I believe these were at the
HF/6-31G* level and were published in the Journal of Computational Chemistry.

(1)  Has anyone published more recent calculations, or using a higher level
of theory and/or larger basis set?  What about methods including
perturbation, correlation, CI, or DFT?

(2)  Is barrelene aromatic or antiaromatic?  I recall the latter, but
cannot prove it to myself.

Doug
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