Data from: Aromatic character of [Au13]5+ and [MAu12]4+/6+(M = Pd, Pt) cores in ligand protected gold nanoclusters – interplay between spherical and planar sigma-aromatics

Creators

Alexander I. Boldyrev
Nikita Fedik, Utah State UniversityFollow

Description

Project reports the aromaticity assessment and interconversion in newly reported Au clusters.

Author ORCID Identifier

Nikita Fedik https://orcid.org/0000-0002-8277-3669

OCLC

1259529381

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .log, .in, .com

Viewing Instructions

Files will need to unzipped prior to use.

Publication Date

6-29-2021

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

Fedik, N., Boldyrev, A. I., & Muñoz-Castro, A. (2019). Aromatic character of [Au 13 ] 5+ and [MAu 12 ] 4+/6+ (M = Pd, Pt) cores in ligand protected gold nanoclusters – interplay between spherical and planar σ-aromatics. Physical Chemistry Chemical Physics, 21(45), 25215–25219. https://doi.org/10.1039/C9CP04477A

Language

eng

Code Lists

AdNDP - Adaptive Natural Density Partitioning (code for bonding analysis)

Comments

76 files included, zipped into their original directories. Chemical bonding analysis files (AdNDP).

The .log files could be viewed through simple text editors.

Visualization is available through majority of the molecular graphics codes (e.g. Chemcraft).

Results of AIM analyses could be visualized in AIMAll suite.

License

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

Identifier

https://doi.org/10.26078/2MQ6-Q916

Recommended Citation

Dobyrev, A. I., & Fedik, N. (2021). Data from: Aromatic character of [Au13]5+ and [MAu12]4+/6+(M = Pd, Pt) cores in ligand protected gold nanoclusters – interplay between spherical and planar sigma-aromatics. Utah State University. https://doi.org/10.26078/2MQ6-Q916

Checksum

d3b09cfe09b8c04e9759caacf33e6e7e