Three different ring current models (RCMs) have been used to study the relationship between the π contribution to parallel NICS scans and the ring current strength for monocycles. The models have been linearized and they have been applied to retrieve the ab initio ring current strengths in a set of 28 organic and inorganic monocycles. The two less trivial linearized models are effective in reproducing scans of the π components, and the best of them reproduces the ab initio current strength and the π contribution to the parallel magnetizability at 7% and 11% relative error, respectively.
Linearized Ring Current Models for the Retrieval of π Ring Current Strength in Monocycles
MONACO, Guglielmo;ZANASI, Riccardo
2013-01-01
Abstract
Three different ring current models (RCMs) have been used to study the relationship between the π contribution to parallel NICS scans and the ring current strength for monocycles. The models have been linearized and they have been applied to retrieve the ab initio ring current strengths in a set of 28 organic and inorganic monocycles. The two less trivial linearized models are effective in reproducing scans of the π components, and the best of them reproduces the ab initio current strength and the π contribution to the parallel magnetizability at 7% and 11% relative error, respectively.File in questo prodotto:
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