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Comparison of Experimental and Experimental–Theoretical Topological Characteristics of the Electron Density in the Crystalline Complex η6-[3-Acetyltetrahydro-6-Phenyl-2Н-1,3-oxazine]tricarbonylchromium(0)

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Abstract

Experimental and experimental–theoretical studies (using the molecular invariom) of the electron density distribution are performed for the η6-[3-acetyltetrahydro-6-phenyl-2Н-1,3-oxazine]tricarbonylchromium(0) complex. The topological characteristics of the electron density (ρ(r), ∇2ρ(r)) at the critical points (3, –1) coincide in the experimental and experimental–theoretical distributions within the “transferability indices.” The experimental–theoretical study more reliably localizes the “expected” critical points (3, –1) between the chromium atom and arene ligand.

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ACKNOWLEDGMENTS

The authors are grateful to the Center for Collective Use “Analytical Center of the Razuvaev Institute of Organometallic Chemistry of the Russian Academy of Sciences” for the use of scientific equipment.

Funding

This work was supported by the Russian Science Foundation, project no. 17-73-20302.

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Authors and Affiliations

  1. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, 603600, Nizhny Novgorod, Russia

    G. K. Fukin, E. V. Baranov, A. V. Cherkasov & R. V. Rumyantcev

  2. Lobachevskii State University, Nizhny Novgorod, Russia

    A. N. Artemov & E. V. Sazonova

Authors
  1. G. K. Fukin
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  2. E. V. Baranov
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  3. A. V. Cherkasov
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  4. R. V. Rumyantcev
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  5. A. N. Artemov
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  6. E. V. Sazonova
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Correspondence to G. K. Fukin.

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Translated by E. Yablonskaya

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Fukin, G.K., Baranov, E.V., Cherkasov, A.V. et al. Comparison of Experimental and Experimental–Theoretical Topological Characteristics of the Electron Density in the Crystalline Complex η6-[3-Acetyltetrahydro-6-Phenyl-2Н-1,3-oxazine]tricarbonylchromium(0). Russ J Coord Chem 45, 680–688 (2019). https://doi.org/10.1134/S1070328419090045

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  • DOI: https://doi.org/10.1134/S1070328419090045

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