Elongated dihydrogen versus compressed dihydride complexes: The temperature dependence of the H-D spin-spin coupling constant as a criterion to distinguish between them

Research output: Contribution to journalArticleResearchpeer-review

16 Citations (Scopus)

Abstract

To be able to propose experimental tests to distinguish elongated dihydrogen transition-metal complexes from compressed dihydride transition-metal complexes, a thorough density functional study of the electronic structure in combination with quantum nuclear dynamics calculations have been performed for complexes [Cp*Ru(H2PCH2PCH2(H 2)]+ and [CpRe(CO)2H2]. The results of this study suggest that elongated dihydrogen complexes and compressed dihydride complexes have different properties and that it should be possible to distinguish between them experimentally. In particular, different behavior is predicted with respect to 1) the sign of the isotope geometric effect on the H-H distance at 0 K, 2) the temperature dependence of the H-H distance, and 3) the temperature dependence of the H-D spin-spin coupling constant in 1H NMR spectroscopy. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Original languageEnglish
Pages (from-to)6315-6325
JournalChemistry - A European Journal
Volume11
Issue number21
DOIs
Publication statusPublished - 21 Oct 2005

Keywords

  • Density functional calculations
  • Dihydride complexes
  • Dihydrogen complexes
  • Spin-spin coupling constants
  • Transition metals

Fingerprint

Dive into the research topics of 'Elongated dihydrogen versus compressed dihydride complexes: The temperature dependence of the H-D spin-spin coupling constant as a criterion to distinguish between them'. Together they form a unique fingerprint.

Cite this