Subject: propellanes

From: Yakov Sandler <[email-masked]>
Date: Tue, 30 Jan 1996 09:16:22 -0600 (CST)

Hello, everyone!

I am intersted in studying bonding in propellanes. It was reported ( 
Kenneth B. Wiberg et al. J. Am. Chem. Soc. 1982, 104, 5240-5242), that 
localized orbital calculations suggest that the central bond in 
[1.1.1]propellane has a bond order close to zero. 
I used spartan to calculate the natural bond order in this molecule. My 
ab initio (HF/6-31G*) calculation showed that the C1 and C2 of the 
central bond have different electron density distribution, and (!) each 
one of them has a different BOs in bonds with atoms 3, 4, and 5, even 
though the starting geometry is perfect D3h!
My question is if anyone has dealt with this problem and can give me a 
hint of what is going on. Also, are there any references to recent 
developments in this area.

Thanks in advance

Yakov I. Sandler
Southern Methodist University
[email-masked]