Journal
ORGANIC LETTERS
Volume 8, Issue 5, Pages 863-866Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ol0529546
Keywords
-
Categories
Ask authors/readers for more resources
Five increasingly sophisticated aromaticity indexes, based on nucleus-independent chemical shifts (NICS), were evaluated against a uniform set of aromatic stabilization energies (ASE) for 75 mono- and polyheterocyclic five-membered rings. While acceptable statistical correlations were given by all of the NICS methods, the most fundamentally grounded index, NICS(0)(pi zz) (based on the pi contribution to the out-of-plane zz tensor component), performed best statistically (cc = 0.980) and in practice. The easily computable NICS(1)(zz) index is a useful alternative (cc = 0.968).
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available