Pulsed ENDOR and ESEEM Study of [Bis(maleonitriledithiolato)nickel]: An Investigation into the Ligand Electronic Structure

Jennifer E. Huyett, Suranjan B. Choudhury, David M. Eichhorn, Peter A. Bryngelson, Michael J. Maroney*, Brian M Hoffman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

59 Scopus citations

Abstract

By a combination of Q-band pulsed ENDOR (electron nuclear double resonance) and X-band ESEEM (electron stimulated echo envelope modulation) techniques, we have determined the hyperfine tensors for ethylene (Cl) and cyano (C2) carbons and N, of [Ni(mnt)2]-, along with the quadrupole tensor for nitrogen. These measurements give π electron spin densities of ρ(Cl) ∼ 0.03 in the Cl 2pz orbital, ρ(C2) < 0.003, ρ(N) ∼ 0.01, such that in total, ∼0.15 of the spin resides on the ligand atoms C and N, while the rest resides in the NiS4 core, giving ρ(NiS4-) = 0.85. These results are compared with extended Hückel and density functional (BLYP) MO calculations, as well as with Xα calculations reported earlier.

Original languageEnglish (US)
Pages (from-to)1361-1367
Number of pages7
JournalInorganic Chemistry
Volume37
Issue number6
StatePublished - Dec 1 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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