Description

In a high-resolution photoelectron imaging and theoretical study of the IrB3− cluster, two isomers were observed experimentally with electron affinities (EAs) of 1.3147(8) and 1.937(4) eV. Quantum calculations revealed two nearly degenerate isomers competing for the global minimum, both with a B3 ring coordinated with the Ir atom.

Author ORCID Identifier

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

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

OCLC

1259529449

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .out

Viewing Instructions

Files can be downloaded in a .zip file or individually.

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

Czekner, J., Cheung, L. F., Kocheril, G. S., Kulichenko, M., Boldyrev, A. I., & Wang, L. (2019). High‐Resolution Photoelectron Imaging of IrB 3 −: Observation of a π‐Aromatic B 3 + Ring Coordinated to a Transition Metal. Angewandte Chemie International Edition, 58(26), 8877–8881. https://doi.org/10.1002/anie.201902406

Language

eng

Code Lists

N/A

Comments

File description: Optimized_C3v - optimized structure and frequencies of the observed C3v IrB3- isomer.

Disciplines

Chemistry

License

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

Identifier

https://doi.org/10.26078/1YCA-YY84

Checksum

23da96704c0c023bb706bed10cf4239c

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Additional Files

README.txt (2 kB)
MD5: 55e75ab1ba7f55b7744b7bcbf01934df

optimized_C3v.out (160 kB)
MD5: 360611a085f86bf44df1846b73840553

Included in

Chemistry Commons

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