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Title: A conceptual DFT study of phosphonate dimers: dianions supported by H-Bonds
Authors: Azofra Mesa, Luis Miguel 
Elguero, José
Alkorta, Ibon
UNESCO Clasification: 23 Química
3312 Tecnología de materiales
3322 Tecnología energética
Issue Date: 2020
Journal: Journal of Physical Chemistry A 
Abstract: A conceptual DFT study of the dissociation of anionic and neutral phosphonate dimers has been carried out. In addition, the dianion complexes have been studied in the presence of two solvents, water and tetrahydrofuran. The dissociation of the dianion complexes in the gas phase and in solution present a maximum along the reaction coordinate that is not present in the neutral-neutral and anion-neutral complexes. The principal chemical descriptors (chemical potential, reaction electronic flux, hardness, and global electrophilicity index) do not show changes in their trends along the dissociation profiles even when there is an energy maximum in the case of the anion-anion complexes.
ISSN: 1520-5215
DOI: 10.1021/acs.jpca.9b10681
Source: The journal of physical chemistry. A [ISSN 1520-5215], v. 124 (11), p. 2207-2214
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