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Open AccessArticle

Theoretical Insights into the Structure of the Aminotris(Methylenephosphonic Acid) (ATMP) Anion: A Possible Partner for Conducting Ionic Media

1
Chemistry Department, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185 Rome, Italy
2
School of Biological and Chemical Science, Queen Mary, University of London, London E1 4NS, UK
3
Department of Chemistry, McMaster University, Hamilton, ON L8S 4M1, Canada
4
Department of Chemistry, The University of Hong Kong, Hong Kong, China
*
Author to whom correspondence should be addressed.
Symmetry 2020, 12(6), 920; https://doi.org/10.3390/sym12060920
Received: 5 May 2020 / Revised: 21 May 2020 / Accepted: 27 May 2020 / Published: 2 June 2020
(This article belongs to the Special Issue Materials Science: Synthesis, Structure, Properties)
We present a computational characterisation of Aminotris(methylenephosphonic acid) (ATMP) and its potential use as an anionic partner for conductive ionic liquids (ILs). We argue that for an IL to be a good candidate for a conducting medium, two conditions must be fulfilled: (i) the charge must be transported by light carriers; and (ii) the system must maintain a high degree of ionisation. The result trends presented herein show that there are molecular ion combinations that do comply with these two criteria, regardless of the specific system used. ATMP is a symmetric molecule with a total of six protons. In the bulk phase, breaking the symmetry of the fully protonated state and creating singly and doubly charged anions induces proton transfer mechanisms. To demonstrate this, we used molecular dynamics (MD) simulations employing a variable topology approach based on the reasonably reliable semiempirical density functional tight binding (DFTB) evaluation of the atomic forces. We show that, by choosing common and economical starting compounds, we can devise a viable prototype for a highly conductive medium where charge transfer is achieved by proton motion. View Full-Text
Keywords: ionic liquids; semiempirical methods; DFTB; proton transfer ionic liquids; semiempirical methods; DFTB; proton transfer
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Adenusi, H.; Chass, G.; Bodo, E. Theoretical Insights into the Structure of the Aminotris(Methylenephosphonic Acid) (ATMP) Anion: A Possible Partner for Conducting Ionic Media. Symmetry 2020, 12, 920.

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