Data from: Hydrated Sulfate Clusters SO4(2-)(H2O)n(n=1-40): Charge Distribution Through Solvation Shells and Stabilization

Creators

Alexander I. Boldyrev, Utah State UniversityFollow
Maksim Kulichenko, Utah State UniversityFollow

Description

In the current work, we report our computational study of hydrated sulfate clusters SO4(2–)(H2O)n (n = 1–40) in order to understand the nature of stabilization of this important anion by water molecules. We showed that the most significant charge transfer from dianion SO4(2–) to H2O takes place at a number of H2O molecules n ≤ 7. The SO4(2–) directly donates its charge only to the first solvation shell and surprisingly, a small amount of electron density of 0.15|e| is enough to be transferred in order to stabilize the dianion.

Author ORCID Identifier

Alexander I. Boldyrev https://orcid.org/0000-0002-8277-3669

Maksim Kulichenko https://orcid.org/0000-0002-6194-3008

OCLC

1259550582

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .out, .log, .com

Viewing Instructions

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Publication Date

6-30-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

See the README.txt file.

Referenced by

Kulichenko, M., Fedik, N., Bozhenko, K. V., & Boldyrev, A. I. (2019). Hydrated Sulfate Clusters SO 4 2– (H 2 O) n ( n = 1–40): Charge Distribution Through Solvation Shells and Stabilization. The Journal of Physical Chemistry B, 123(18), 4065–4069. https://doi.org/10.1021/acs.jpcb.9b01744

Language

eng

Code Lists

N/A

Comments

File descriptions:

Folder "nbo" contains NBO analysis of SO4(2–)(H2O)n (n = 1–40) clusters.

Folder "optimization" contains optimized structures and frequencies of SO4(2–)(H2O)n (n = 1–40) clusters.

Disciplines

Chemistry

License

This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/EBGB-XT84

Recommended Citation

Boldyrev, A. I., & Kulichenko, M. (2021). Data from: Hydrated Sulfate Clusters SO4(2-)(H2O)n(n=1-40): Charge Distribution Through Solvation Shells and Stabilization. Utah State University. https://doi.org/10.26078/EBGB-XT84

Checksum

38fc4366e784dfeb599184955b491d62