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.
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NSF, Division of Chemistry (CHE)
Utah State University
NSF, Division of Chemistry (CHE) 1664379
Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems
See the README.txt file.
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
This work is licensed under a Creative Commons Attribution 4.0 License.
Boldyrev, A. I., & Kulichenko, M. (2021). Data from: 'Bottled' spiro-doubly aromatic trinuclear [Pd2Ru]+ complexes. Utah State University. https://doi.org/10.26078/2BTG-2N21
Additional FilesREADME.txt (2 kB)
full_structure_m062x_nbo.log (150407 kB)
full_structure_MO.log (98731 kB)
model_mn15l_opt_freq.log (2126 kB)
model_mn15l_stability_test.log (95 kB)
model_MO.log (13375 kB)
model_pbe0_nbo.log (19762 kB)