Substituent effect on redox potential of nitrido technetium complexes with Schiff base ligand: Theoretical calculations

T. Takayama, T. Sekine, H. Kudo

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Theoretical calculations based on the density functional theory (DFT) were performed to understand the effect of substituents on the molecular and electronic structures of technetium nitrido complexes with salen type Schiff base ligands. Optimized structures of these complexes are square pyramidal. The electron density on a Tc atom of the complex with electron withdrawing substituents is lower than that of the complex with electron donating substituents. The HOMO energy is lower in the complex with electron withdrawing substituents than that in the complex with electron donating substituents. The charge on Tc atoms is a good measure that reflects the redox potential of [TcN(L)] complex.

Original languageEnglish
Pages (from-to)97-99
Number of pages3
JournalJournal of Radioanalytical and Nuclear Chemistry
Volume255
Issue number1
DOIs
Publication statusPublished - 2003 Jan 1

ASJC Scopus subject areas

  • Analytical Chemistry
  • Nuclear Energy and Engineering
  • Radiology Nuclear Medicine and imaging
  • Pollution
  • Spectroscopy
  • Public Health, Environmental and Occupational Health
  • Health, Toxicology and Mutagenesis

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