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

doi:10.1039/d2cp03583a

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 journal › Article › peer-review

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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 language	English (US)
Journal	Physical chemistry chemical physics : PCCP
DOIs	https://doi.org/10.1039/d2cp03583a
State	Published - Nov 21 2022

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/d2cp03583a

https://repository.kaust.edu.sa/bitstream/10754/686231/1/na_solvation_pccp_2022-11-18.pdf

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@article{446c15a8af6347339a6f78c224fbf9b6,

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

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 (",

author = "Otlyotov, {Arseniy A} and Daniil Itkis and Yashina, {Lada V} and Luigi Cavallo and Yury Minenkov",

note = "KAUST Repository Item: Exported on 2022-12-07 Acknowledgements: We acknowledge the anonymous reviewers of this work for their useful comments and suggestions. This work was financially supported by the Russian Science Foundation (project 22-23-20206). L. C. gratefully acknowledges financial support from the King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia and the Joint Supercomputer Center of RAS in Moscow, Russia.",

year = "2022",

month = nov,

day = "21",

doi = "10.1039/d2cp03583a",

language = "English (US)",

journal = "Physical chemistry chemical physics : PCCP",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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T1 - Physical and numerical aspects of sodium ion solvation free energies via the cluster-continuum model

AU - Otlyotov, Arseniy A

AU - Itkis, Daniil

AU - Yashina, Lada V

AU - Cavallo, Luigi

AU - Minenkov, Yury

N1 - KAUST Repository Item: Exported on 2022-12-07 Acknowledgements: We acknowledge the anonymous reviewers of this work for their useful comments and suggestions. This work was financially supported by the Russian Science Foundation (project 22-23-20206). L. C. gratefully acknowledges financial support from the King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia and the Joint Supercomputer Center of RAS in Moscow, Russia.

PY - 2022/11/21

Y1 - 2022/11/21

N2 - 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 (

AB - 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 (

UR - http://hdl.handle.net/10754/686231

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U2 - 10.1039/d2cp03583a

DO - 10.1039/d2cp03583a

M3 - Article

C2 - 36468644

SN - 1463-9076

JO - Physical chemistry chemical physics : PCCP

JF - Physical chemistry chemical physics : PCCP

ER -

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

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