From: |
"Douglas A. Smith Ph.D." <dsmith %-% at %-% CTCnet.Net> |
Date: |
Mon, 28 Jul 1997 16:21:07 -0400 |
Subject: |
Barrelene |
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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