Description

Project reports the analysis of interlocked C18 rings as building blocks for polycatenanes.

Author ORCID Identifier

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

Nikita Fedik https://orcid.org/0000-0002-6869-7268

OCLC

1259529164

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .in, .out, .log, .com, .chk

Viewing Instructions

File will need to be unzipped. .log files could be viewed through simple text editors. Visualization is available through majority of the molecular graphics codes (e.g. Chemcraft).

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., Kulichenko, M., Steglenko, D., & Boldyrev, A. I. (2020). Can aromaticity be a kinetic trap? Example of mechanically interlocked aromatic [2-5]catenanes built from cyclo[18]carbon. Chemical Communications, 56(18), 2711–2714. https://doi.org/10.1039/C9CC09483K

Language

eng

Code Lists

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

Comments

42 files included. Chemical bonding analysis files (AdNDP), structure optimization files.

Disciplines

Chemistry

License

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

Identifier

https://doi.org/10.26078/p7m3-d517

Checksum

aafe5d963bbfced888840067d3547078

Download

Additional Files

README.txt (2 kB)
MD5: 9d0fd57c13c7f77d11e9eff7aa3bc83f

0_C18.zip (832 kB)
MD5: fd38e3df727cdc50dde6d426c1f78aab

1_2_catenane.zip (5048 kB)
MD5: 281296223e68e8238525d6334bf723aa

3_5_catenanes.zip (39690 kB)
MD5: e043adcce63fe7ea5c9419bdb99cbcc3

Included in

Chemistry Commons

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