Theoretical characterisation of the origin of symmetry distortions in TpCuC1 complexes

Lourdes Cucurull-Sánchez, Feliu Maseras, Agustı́ Lledós

Research output: Contribution to journalArticleResearchpeer-review

8 Citations (Scopus)

Abstract

IMOMM(Becke3LYP:MM3) calculations on the [Tp(tBu)]CuC1 and [Tp(tBu),(Me)]CuC1 complexes show that the non-symmetrical arrangement observed around the Cu(II) centre is essentially controlled by a Jahn-Teller effect, and rather independent of the sterical demands of the particular tris(pyrazolyl)borate ligands. © 2000 Elsevier Science S.A.
Original languageEnglish
Pages (from-to)590-593
JournalInorganic Chemistry Communications
Volume3
Issue number11
DOIs
Publication statusPublished - 1 Jan 2000

Keywords

  • Copper
  • Hybrid calculations
  • Jahn-Teller distortion
  • Pyrazolylborates

Fingerprint Dive into the research topics of 'Theoretical characterisation of the origin of symmetry distortions in TpCuC1 complexes'. Together they form a unique fingerprint.

Cite this