13C NMR spectrum of crystalline [Rh(Acac) (CO)2]: A contribution to the discussion on [Rh(Acac) (CO)2] molecular structure in the solid state

Тип публикации: статья из журнала

Год издания: 2018

Идентификатор DOI: 10.1016/j.jorganchem.2018.08.009

Ключевые слова: Carbonyls, GIPAW calculations, Rhodium(I) complexes, Solid-state 13C NMR, X-ray structure

Аннотация: 13C MAS NMR spectrum of polycrystalline [Rh(Acac) (CO)2] (1) displays separate signals from all 7 carbon atoms: 2 doublets from CO ligand carbons along with 5 singlets from Acac carbons. GIPAW calculation of 13C shielding tensor values also revealed non-equivalence of all carbon atoms in molecule 1 in the anisotropic medium of the crystal lattice. Apparently, the C2v symmetry of molecule 1 is broken owing to the asymmetry of its contacts to the neighboring molecules. For example, the contacts O⋯H–C of two CO ligands of molecule 1 to the CH group of the closest molecule in the adjacent stack are markedly different: the distances OH are 2.72 and 4.38 Å the distances OC are 3.65 and 5.00 Å the angles OHC are 164.9° and 126.4°. © 2018 Elsevier B.V.

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Издание

Журнал: Journal of Organometallic Chemistry

Выпуск журнала: Vol. 874

Номера страниц: 70-73

ISSN журнала: 0022328X

Издатель: Elsevier B.V.

Авторы

  • Varshavsky Y.S. (St. Petersburg State University, 7/9 Universitetskaya Emb., St. Petersburg, 199034, Russian Federation)
  • Cherkasova T.G. (St. Petersburg State University, 7/9 Universitetskaya Emb., St. Petersburg, 199034, Russian Federation)
  • Galding M.R. (St. Petersburg State University, 7/9 Universitetskaya Emb., St. Petersburg, 199034, Russian Federation)
  • Korlyukov A.A. (Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilova Street, 28, Moscow, 117813, Russian Federation)
  • Podkorytov I.S. (St. Petersburg State University, 7/9 Universitetskaya Emb., St. Petersburg, 199034, Russian Federation)
  • Gindin V.A. (St. Petersburg State University, 7/9 Universitetskaya Emb., St. Petersburg, 199034, Russian Federation)
  • Smirnov S.N. (St. Petersburg State University, 7/9 Universitetskaya Emb., St. Petersburg, 199034, Russian Federation)
  • Mazur A.S. (St. Petersburg State University, 7/9 Universitetskaya Emb., St. Petersburg, 199034, Russian Federation)
  • Rubaylo A.I. (Institute of Chemistry and Chemical Technology SB RAS, Federal Research Center “Krasnoyarsk Science Center SB RAS” 50/24 Akademgorodok, Krasnoyarsk, 660036, Russian Federation, Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, 660041, Russian Federation)

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