| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417633 | Journal of Molecular Structure: THEOCHEM | 2008 | 5 Pages |
Abstract
The electronic structure and properties of borthiin, boroxine, and fluorinated derivatives have been investigated using ab initio calculations. Basic measurements of aromatic character derived from structure, AIM, and a variety of magnetic criteria (magnetic isotropic and anisotropic susceptibilities, magnetic susceptibilities exaltations, NICS) can be determined. These criteria suggest that aromaticity decrease in fluorinated derivatives. NICSzz(2) is found to be a reliable measurements of the aromaticity for all species.
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Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Reza Ghiasi,