Dual charge-transfer in rhenium(I) thioether substituted hexaazanaphthalene complexes

Holly Van Der Salm, Michael G. Fraser, Raphael Horvath, Jack O. Turner, Gregory M. Greetham, Ian P. Clark, Michael Towrie, Nigel T. Lucas, Michael W. George, Keith C. Gordon

Research output: Journal PublicationArticlepeer-review

19 Citations (Scopus)


The ligand 2,3,8,9,14,15-hexa(octyl-thioether)-5,6,11,12,17,18-hexaazatrinaphthalene (HATN-(SOct)6) and its mono-, bi-, and trinuclear Re(CO)3Cl complexes are reported. These are characterized by 1H NMR spectroscopy and electrochemistry, and show broad, intense absorption across the visible wavelength region. Using time-dependent density functional theory (TD-DFT) calculations and resonance Raman spectroscopy these absorption bands are shown to be π → π, MLCT, ILCT(sulfur → HATN), or mixed MLCT/ILCT in nature. Time-resolved infrared spectroscopy is used to probe structural changes and dynamics on short time scales and supports the assignment of a mixed MLCT/ILCT state in which both sulfur groups and one metal center act as electron donors to the HATN core.

Original languageEnglish
Pages (from-to)13049-13060
Number of pages12
JournalInorganic Chemistry
Issue number24
Publication statusPublished - 15 Dec 2014

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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