| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394863 | Computational and Theoretical Chemistry | 2012 | 9 Pages |
Abstract
⺠We model tautomeric equilibria and aromaticity of all possible phosphodiazoles. ⺠The relative energy of a tautomer is linearly related to pEDA aromaticity. ⺠We visualize the lone pairs via 3D maps of Laplacian of electron density. ⺠We estimate the lone pairs repulsions by Natural Steric Analysis. ⺠Nitrogen-nitrogen repulsions are stronger than nitrogen-phosphorus.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Wojciech P. Oziminski,