3 years ago

Solvent property-ion conductivity relationship for lithium, sodium and potassium ions in non-aqueous solvents using QSER

Saeed Yousefinejad, Fatemeh Honarasa

Publication date: 1 March 2019

Source: Journal of Molecular Liquids, Volume 277

Author(s): Saeed Yousefinejad, Fatemeh Honarasa

Abstract

Non-aqueous solvents are applicable in industrial and chemical reactions as well as some analytical methods such as electrochemistry. Application of quantitative structure-electrochemistry relationship (QSER) modeling in non-aqueous media can reduce trial-and-error experiments and more accurate estimation of target properties with lower number of runs. In the current study, for the first time, QSER was applied in conductometry as a wide field in electrochemistry. The target properties for modeling were the limiting molar conductivities of three alkali metal ions (Li+, Na+, K+) in water and various organic solvents; and empirical scales of the utilized solvents were applied as the independent set of variables. R2 in training sets of Li+, Na+ and K+ models were 0.94, 0.95 and 0.90 respectively. Models also showed good prediction ability and R2 in test sets of Li+, Na+ and K+ models were 0.95, 0.94 and 0.98 respectively. In addition, more statistical evaluations were done to show the predictability and stability of proposed QSERs. One of the advantages of suggested QSER models based on solvent empirical scales is the clear meaning of the solvent scales and their ability in description of solute-solvent interactions. Based on obtained results, the impact of some solvent features such as electron-donating power, electron-donating power, dipolarity-dipolarizability, hydrogen bonding, hydrogen-bond acceptor basicity and solvent acceptor number on the conductivity of lithium, sodium and potassium ions were discussed.

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.