Description

The central unit of the synthesized structure is a Ru atom which is the vertex of the [RuPd2]+ triangle being the first example of mixed triangles among these metals. Moreover, Ru is involved in both σ- and π-aromaticity. σ-aromaticity is realized as the d-AO based multicenter bond which is delocalized over the inner [RuPd2]+ triangle with considerable contribution from the sulfur electron density. Besides, transition metals are known to interact with the electron cloud of benzene which, in turn, leads to the charge transfer and formation of conjugated electron density between the TM and benzene. The second type of aromaticity, π-aromaticity, is caused by this interaction and represented via d-AOs of Ru interacting with the benzene electron cloud. The doubly aromatic behavior is supported by MO and AdNDP (Adaptive Natural Density Partitioning) analyses. This doubly aromatic bonding pattern can also be described in terms of spiroaromaticity.

OCLC

1259550513

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .log

Viewing Instructions

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

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., Fedik, N., Monfredini, A., Muñoz-Castro, A., Balestri, D., Boldyrev, A. I., & Maestri, G. (2021). “Bottled” spiro-doubly aromatic trinuclear [Pd 2 Ru] + complexes. Chemical Science, 12(1), 477–486. https://doi.org/10.1039/D0SC04469E

Language

eng

Code Lists

N/A

Comments

File descriptions:

full_structure_m062x_nbo - NBO analysis of the full synthesized structure.

full_structure_MO - MOs of the full synthesized structure.

model_mn15l_opt_freq - optimized geometry and frequencies of the truncated synthesized structure.

model_mn15l_stability_test - wavefunction stability test of the truncated synthesized structure.

model_MO - MOs of the truncated synthesized structure.

model_pbe0_nbo - NBO analysis of the truncated synthesized structure.

Disciplines

Chemistry

License

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

Identifier

https://doi.org/10.26078/2BTG-2N21

Checksum

b2b8121eafd2d853db6c63e45710d9a5

Additional Files

README.txt (2 kB)
MD5: 60725f86e9839e0f3dc8b6342e01bae6

full_structure_m062x_nbo.log (150407 kB)
MD5: 4a22bb3ec202dc099fc0096ebd988521

full_structure_MO.log (98731 kB)
MD5: 5a602d23a2fcd44f5a82bd0dd2c4394e

model_mn15l_opt_freq.log (2126 kB)
MD5: f49cf5221971df2036523727d247340d

model_mn15l_stability_test.log (95 kB)
MD5: bc654b9e2e6f5bbc00590099523d8083

model_MO.log (13375 kB)
MD5: eb7bd94eef23a6977c8f702bd0088768

model_pbe0_nbo.log (19762 kB)
MD5:

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