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

Literature Information

Publication Date 2021-07-02
DOI 10.1039/D1CP01454D
Impact Factor 3.676
Authors

Luigi Cavallo


View Original

Abstract

Gibbs free energies for Li+ solvation in water, methanol, acetonitrile, DMSO, dimethylacetamide, dimethoxyethane, dimethylformamide, gamma-butyrolactone, pyridine, and sulfolane have been calculated using the cluster-continuum quasichemical theory. With n independent solvent molecules S initial state forming the “monomer” thermodynamic cycle, Li+ solvation free energies are found to be on average 14 kcal mol−1 more positive compared to those from the “cluster” thermodynamic cycle where the initial state is the cluster Sn. We ascribe the inconsistency between the “monomer” and “cluster” cycles mainly to the incorrectly predicted solvation free energies of solvent clusters Sn from the SMD and CPCM continuum solvation models, which is in line with the earlier study of Bryantsev et al., J. Phys. Chem. B, 2008, 112, 9709–9719. When experimental-based solvation free energies of individual solvent molecules and solvent clusters are employed, the “monomer” and “cluster” cycles result in identical numbers. The best overall agreement with experimental-based “bulk” scale lithium cation solvation free energies was obtained for the “monomer” scale, and we recommend this set of values. We expect that further progress in the field is possible if (i) consensus on the accuracy of experimental reference values is achieved; (ii) the most recent continuum solvation models are properly parameterized for all solute–solvent combinations and become widely accessible for testing.

Related Literature

Simple synthesis of Pd–Fe3O4 heterodimer nanocrystals and their application as a magnetically recyclable catalyst for Suzuki cross-coupling reactions

Youngjin Jang, Jooyoung Chung, Seyoung Kim, Samuel Woojoo Jun, Byung Hyo Kim, Dong Won Lee, B. Moon Kim, Taeghwan Hyeon

2011-01-04 Paper

DOI: 10.1039/C0CP01680B

The role of hydrogen bonding in water–metal interactions

Adrien Poissier, Sriram Ganeshan, M. V. Fernández-Serra

2010-12-22 Paper

DOI: 10.1039/C0CP00994F

Which mechanism operates in the electron-transfer process at liquid/liquid interfaces?

Min Zhou, Shiyu Gan, Lijie Zhong, Xiandui Dong, Li Niu

2010-12-13 Paper

DOI: 10.1039/C0CP01692F

Molecular organization of hydrophobic molecules and co-adsorbed water in SBA-15 ordered mesoporous silica material

Randy Mellaerts, Maarten B. J. Roeffaers, Kristof Houthoofd, Michiel Van Speybroeck, Gert De Cremer, Jasper A. G. Jammaer, Guy Van den Mooter, Patrick Augustijns, Johan Hofkens, Johan A. Martens

2010-12-10 Paper

DOI: 10.1039/C0CP01640C

The active site structure of nitrided and oxynitrided graphite as a cathode catalyst in a fuel cell

Hiroyuki Tominaga, Wataru Ikeda, Masatoshi Nagai

2010-12-22 Communication

DOI: 10.1039/C0CP02209H

Difluoro-boron-triaza-anthracene: a laser dye in the blue region. Theoretical simulation of alternative difluoro-boron-diaza-aromatic systems

Jorge Bañuelos, Fernando López Arbeloa, Virginia Martinez, Marta Liras, Angel Costela, Inmaculada García Moreno, Iñigo López Arbeloa

2010-12-20 Paper

DOI: 10.1039/C0CP01147A

Molecular dynamics simulations of ionic liquid–vapour interfaces: effect of cation symmetry on structure at the interface

S. S. Sarangi, S. G. Raju, S. Balasubramanian

2010-12-13 Paper

DOI: 10.1039/C0CP01272F

Characterization and reactivity of oxygen-centred radicals over transition metal oxideclusters

Sheng-Gui He, Xun-Lei Ding

2011-01-05 Perspective

DOI: 10.1039/C0CP01171A

Low-temperature decomposition of methanol on Au nanoclusters supported on a thin film of Al2O3/NiAl(100)

Guo-Rue Hu, Chen-Sheng Chao, Hong-Wan Shiu, Cheng-Ting Wang, Won-Ru Lin, Yao-Jane Hsu, Meng-Fan Luo

2011-01-24 Paper

DOI: 10.1039/C0CP00526F

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.