Kumar, Anmol ; Gadre, Shridhar R. ; Mohan, Neetha ; Suresh, Cherumuttathu H. (2014) Lone Pairs: An Electrostatic Viewpoint The Journal of Physical Chemistry A, 118 (2). pp. 526-532. ISSN 1089-5639
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Official URL: http://doi.org/10.1021/jp4117003
Related URL: http://dx.doi.org/10.1021/jp4117003
Abstract
A clear-cut definition of lone pairs has been offered in terms of characteristics of minima in molecular electrostatic potential (MESP). The largest eigenvalue and corresponding eigenvector of the Hessian at the minima are shown to distinguish lone pair regions from the other types of electron localization (such as π bonds). A comparative study of lone pairs as depicted by various other scalar fields such as the Laplacian of electron density and electron localization function is made. Further, an attempt has been made to generalize the definition of lone pairs to the case of cations.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society |
| ID Code: | 127355 |
| Deposited On: | 13 Oct 2022 09:40 |
| Last Modified: | 14 Oct 2022 08:39 |
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