Description

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

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

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

Identifier

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

Checksum

d3b09cfe09b8c04e9759caacf33e6e7e

Additional Files

README.txt (2 kB)
MD5: 360a5afcfa486a0f6263da316554544a

Au13_+5.zip (4173 kB)
MD5: 1eac37151f8532fd1efbd7ee11e63e47

Au25S18H18.zip (34188 kB)
MD5: 6d678a6e1d7ab77d7387b0c5116d369d

PdAu12_4+.zip (2957 kB)
MD5: 6e01c1a13a81374b1ec96272b68c9599

PdAu12_6+.zip (2971 kB)
MD5: 42bd2f9ca67359327600baa729356224

PtAu12_4+.zip (3028 kB)
MD5: 57c4a0e4b640a0c64bcc87d87258b

PtAu12_6+.zip (10417 kB)
MD5: 6389ee6969abf503b96fd864ce861746

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