Title of article
Linearized ring current models for the retrieval of π ring current strength in monocycles
Author/Authors
Monaco، نويسنده , , Guglielmo and Zanasi، نويسنده , , Riccardo، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2013
Pages
6
From page
247
To page
252
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.
Journal title
Chemical Physics Letters
Serial Year
2013
Journal title
Chemical Physics Letters
Record number
1935790
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