Computational characterization of bidentate P-donor ligands: Direct comparison to Tolman’s electronic parameters

Tímea R. Kégl, Noémi Pálinkás, László Kollár, Tamás Kégl

Research output: Article

1 Citation (Scopus)

Abstract

The applicability of two types of transition-metal carbonyl complexes as appropriate candidates for computationally derived Tolman’s ligand electronic parameters were examined with density functional theory (DFT) calculations employing the B97D3 functional. Both Pd(0)L2(CO) and HRh(I)L2(CO) complexes correlated well with the experimental Tolman Electronic Parameter scale. For direct comparison of the electronic effects of diphosphines with those of monophosphines, the palladium-containing system is recommended. The trans influence of various phosphines did not show a major difference, but the decrease of the H-Rh-P angle from linear can cause a significant change.

Original languageEnglish
Article number3176
JournalMolecules
Volume23
Issue number12
DOIs
Publication statusPublished - dec. 1 2018

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

Fingerprint Dive into the research topics of 'Computational characterization of bidentate P-donor ligands: Direct comparison to Tolman’s electronic parameters'. Together they form a unique fingerprint.

  • Cite this