Physical and numerical aspects of sodium ion solvation free energies via the cluster-continuum model

Arseniy A Otlyotov, Daniil Itkis, Lada V Yashina, Luigi Cavallo, Yury Minenkov

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Sodium cation solvation Gibbs free energies (ΔGsolv(Na+)) have been obtained in water, dimethylformamide, dimethyl sulfoxide, ethanol, acetone, acetonitrile, and methanol through the “monomer cycle” cluster-continuum approach where a solvent reference state is described by infinitely separated molecules. The following steps are vital for obtaining reliable ΔGsolv(Na+) values: (a) a meticulous conformational search involving dispersion corrected density functional theory (DFT-D) and the continuum solvation model (CSM); (b) gas-phase DFT-D geometry optimization followed by single-point (SP) domain-based local pair natural orbital coupled clusters including single, double, and partly triple excitation (DLPNO-CCSD(T)) calculations in conjunction with the complete basis set extrapolation; (c) advanced statistical thermodynamic treatment of the low harmonic frequencies (
Original languageEnglish (US)
JournalPhysical chemistry chemical physics : PCCP
DOIs
StatePublished - Nov 21 2022

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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