Data from: σ-Aromaticity in the MoS2 Monolayer

Creators

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

Description

As is shown using the SSAdNDP approach, Mo and S form 2-centered bonds and there is a lone pair on each S. Most importantly, the remaining electrons are distributed over Mo atoms and form conjugated aromatic σ-bonds inside every hexagonal ring, which makes molybdenum the main carrier of σ-aromaticity.

Author ORCID Identifier

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

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

OCLC

1259550978

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .out, .inp, .info, exe, .dat, .cube, .cub, .com, .fchk

Viewing Instructions

Files will need to be unzipped.

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., & Boldyrev, A. I. (2020). σ-Aromaticity in the MoS 2 Monolayer. The Journal of Physical Chemistry C, 124(11), 6267–6273. https://doi.org/10.1021/acs.jpcc.0c00533

Language

eng

Code Lists

N/A

Comments

File descriptions:

Folder "3x3_cell_bonding" contains files for SSAdNDP bonding calculations and relusling SSAdNDP files for bonds visualization.

Folder "CLUSTER_models" contains gas phase cluster approximation of small and large MoS2 fragments.

Folder "ELF" contains files of ELF analysis.

Disciplines

Chemistry

License

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

Identifier

https://doi.org/10.26078/10NS-1293

Recommended Citation

Boldyrev, A. I., & Kulichenko, M. (2021). Data from: σ-Aromaticity in the MoS2 Monolayer. Utah State University. https://doi.org/10.26078/10NS-1293

Checksum

cb49eef117e3534168e159f33db0193b