Theoretical Investigation of the Effect of N Substitution in C^N and N^N Heteroaromatic Ligands on the Photophysical Properties of Two Series of Iridium(III) Carbene Complexes

Xiaohong Shang, Deming Han, Huiying Zhang, Ling Zhou, Gang Zhang

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

A DFT/TDDFT investigation has been conducted on two series of cyclometalated iridium(III) complexes to shed light on the effects of structure and steric factors on the photophysical properties. The results reveal that the nature of the N substitution can influence the electron density distributions of the frontier molecular orbitals and their energies, resulting in a change in transition character and emission color. The absorption spectra of the complexes are similar to each other, with 2a-5a and 2b-5b presenting a slight redshift compared with their parent complexes. Again, on the basis of the calculations, the higher radiative rate constants (kr) of 1a-5a with respect to 1b-5b can be explained by a larger metal contribution to the excited states (MLCT%) and larger S0-S1 transition electric dipole moments (μ S 1).

Original languageEnglish (US)
Pages (from-to)1541-1547
Number of pages7
JournalEuropean Journal of Inorganic Chemistry
Volume2016
Issue number10
DOIs
StatePublished - Apr 1 2016

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Electric dipole moments
Iridium
Electronic density of states
Molecular orbitals
Electron transitions
Excited states
Discrete Fourier transforms
Absorption spectra
Rate constants
Substitution reactions
Metals
Ligands
Color
carbene

All Science Journal Classification (ASJC) codes

  • Inorganic Chemistry

Cite this

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title = "Theoretical Investigation of the Effect of N Substitution in C^N and N^N Heteroaromatic Ligands on the Photophysical Properties of Two Series of Iridium(III) Carbene Complexes",
abstract = "A DFT/TDDFT investigation has been conducted on two series of cyclometalated iridium(III) complexes to shed light on the effects of structure and steric factors on the photophysical properties. The results reveal that the nature of the N substitution can influence the electron density distributions of the frontier molecular orbitals and their energies, resulting in a change in transition character and emission color. The absorption spectra of the complexes are similar to each other, with 2a-5a and 2b-5b presenting a slight redshift compared with their parent complexes. Again, on the basis of the calculations, the higher radiative rate constants (kr) of 1a-5a with respect to 1b-5b can be explained by a larger metal contribution to the excited states (MLCT{\%}) and larger S0-S1 transition electric dipole moments (μ S 1).",
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Theoretical Investigation of the Effect of N Substitution in C^N and N^N Heteroaromatic Ligands on the Photophysical Properties of Two Series of Iridium(III) Carbene Complexes. / Shang, Xiaohong; Han, Deming; Zhang, Huiying; Zhou, Ling; Zhang, Gang.

In: European Journal of Inorganic Chemistry, Vol. 2016, No. 10, 01.04.2016, p. 1541-1547.

Research output: Contribution to journalArticle

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AU - Shang, Xiaohong

AU - Han, Deming

AU - Zhang, Huiying

AU - Zhou, Ling

AU - Zhang, Gang

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AB - A DFT/TDDFT investigation has been conducted on two series of cyclometalated iridium(III) complexes to shed light on the effects of structure and steric factors on the photophysical properties. The results reveal that the nature of the N substitution can influence the electron density distributions of the frontier molecular orbitals and their energies, resulting in a change in transition character and emission color. The absorption spectra of the complexes are similar to each other, with 2a-5a and 2b-5b presenting a slight redshift compared with their parent complexes. Again, on the basis of the calculations, the higher radiative rate constants (kr) of 1a-5a with respect to 1b-5b can be explained by a larger metal contribution to the excited states (MLCT%) and larger S0-S1 transition electric dipole moments (μ S 1).

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