A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds

Type
Article

Authors
Azofra Mesa, Luis
Elguero, José
Alkorta, Ibon

Date
2020-02-24

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.

Citation
Azofra, L. M., Elguero, J., & Alkorta, I. (2020). A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds. The Journal of Physical Chemistry A, 124(11), 2207–2214. doi:10.1021/acs.jpca.9b10681

Acknowledgements
L.M.A. is an ULPGC Postdoc Fellow, and thanks Universidad de Las Palmas de Gran Canaria (ULPGC) for support. J.E. and I.A. acknowledge the Ministerio de Ciencia, Innovacion y Universidades (PGC2018-094644–B-C22) and Comunidad Autonoma de Madrid (P2018/EMT-4329 AIRTEC-CM) for financial support. Gratitude is also due to the KAUST Supercomputing Laboratory using the supercomputer Shaheen II and CTI (CSIC) for providing the computational resources.

Publisher
American Chemical Society (ACS)

Journal
Journal of Physical Chemistry A

DOI
10.1021/acs.jpca.9b10681

Additional Links
https://pubs.acs.org/doi/10.1021/acs.jpca.9b10681

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