Superdelocalizabilities of Linear Chains
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This paper analyzes superdelocalizabilities (SDs) of even-membered linear chains in a simple noncomputational way. Two basic relationships connecting SDs to bond orders are prepared in general form and applied to linear chains to provide a plain analytic expression to SDs. Behaviors of SDs in long linear chains are examined by using this analytic expression. Simple estimation formulas are derived for SDs near the end and in the middle of a long linear chain and the distinctive reactivity of end sites is fully verified. Comparisons with behaviors of frontier electron densities and frontier SDs manifest that these approximate indices cannot substitute for SDs in long linear chains.
- Bulletin of the Chemical Society of Japan
Bulletin of the Chemical Society of Japan 70(6), 1307-1310, 1997-06-15
The Chemical Society of Japan