Ambiguities in solvation free energies from cluster-continuum quasichemical theory: lithium cation in protic and aprotic solvents-Reference-Cited by-同舟云学术

Ambiguities in solvation free energies from cluster-continuum quasichemical theory: lithium cation in protic and aprotic solvents

Published:2021 Issue:30 Volume:23 Page:16077-16088
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Itkis Daniil¹²³⁴²^ORCID,Cavallo Luigi⁵⁶⁷⁸^ORCID,Yashina Lada V.⁴²³¹²^ORCID,Minenkov Yury¹²³⁹¹⁰^ORCID

Affiliation:

1. N.N. Semenov Federal Research Center for Chemical Physics RAS

2. 119991 Moscow

3. Russia

4. Lomonosov Moscow State University

5. KAUST Catalysis Center (KCC)

6. King Abdullah University of Science and Technology

7. Thuwal-23955-6900

8. Saudi Arabia

9. Joint Institute for High Temperatures

10. Russian Academy of Sciences

Abstract

Li cation solvation free energies were calculated in 10 solvents using the cluster-continuum quasichemical theory. The best agreement with experimental-based “bulk” scale values was achieved for the “monomer” cycle predictions.

Funder

Russian Science Foundation

King Abdullah University of Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP01454D

Reference111 articles.

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