Excited-state distortions of cyclometalated Ir(III) complexes determined from the vibronic structure in luminescence spectra

Xianghuai Wang, Jian Li, Mark E. Thompson, Jeffrey I. Zink

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

The luminescence spectra of [tpy)2Ir(CN-t-Bu) 2](CF3SO3) in methylcyclohexane glass and frozen n-nonane at 15 K reveal well-resolved vibronic fine structure. The vibronic peaks are assigned by comparison with the vibrational frequencies obtained from Raman and IR spectra and those obtained using DFT electronic structure calculations. The magnitudes of the distortions along the normal coordinates are calculated by fitting the emission spectra using the time-dependent theory of spectroscopy. Broadening effects and the MIME frequency observed at room temperature are interpreted. The most highly distorted normal modes involve atomic motions on the tpy ligand, consistent with the metal to ligand/ligand centered assignment of the electronic transition.

Original languageEnglish (US)
Pages (from-to)3256-3262
Number of pages7
JournalJournal of Physical Chemistry A
Volume111
Issue number17
DOIs
StatePublished - May 3 2007
Externally publishedYes

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Excited states
Luminescence
luminescence
Ligands
ligands
excitation
nonanes
Vibrational spectra
Discrete Fourier transforms
Electronic structure
emission spectra
Metals
fine structure
Spectroscopy
Raman spectra
electronic structure
Glass
glass
room temperature
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Excited-state distortions of cyclometalated Ir(III) complexes determined from the vibronic structure in luminescence spectra. / Wang, Xianghuai; Li, Jian; Thompson, Mark E.; Zink, Jeffrey I.

In: Journal of Physical Chemistry A, Vol. 111, No. 17, 03.05.2007, p. 3256-3262.

Research output: Contribution to journalArticle

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