Dataset Title: Data from: 'Bottled' spiro-doubly aromatic trinuclear [Pd2Ru]+ complexes

Name and contact information of PI:
a. Name: Alexander I. Boldyrev
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: a.i.boldyrev@usu.edu
e. ORCiD ID: 0000-0002-8277-3669

Name and contact information of Co-PI:
a. Name: Maksim Kulichenko
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: mbkulichenko@gmail.com
e. ORCiD ID: 0000-0002-6194-3008

Funding source: NSF, Division of Chemistry (CHE) 1664379

Abstract: 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.

Brief description of collection and processing of data: This data has been extensively used and discussed in the publucation listed below.

Description of files: 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.

Definition of acronyms, codes, and abbreviations: N/A

Description or definition any other unique information that would help others use your data: N/A

Descriptions of parameters/variables: N/A

Special software required to use data: N/A

Publications that cite or use this data: 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 is original data, and not derived from another source.