Please use this identifier to cite or link to this item:
http://hdl.handle.net/10553/71234
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. | URI: | http://hdl.handle.net/10553/71234 | 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 |
Appears in Collections: | Artículos |
SCOPUSTM
Citations
25
checked on Sep 15, 2024
WEB OF SCIENCETM
Citations
26
checked on Sep 15, 2024
Page view(s)
131
checked on Aug 31, 2024
Download(s)
279
checked on Aug 31, 2024
Google ScholarTM
Check
Altmetric
Share
Export metadata
Items in accedaCRIS are protected by copyright, with all rights reserved, unless otherwise indicated.